o-Cresol
Athanor · official
C7H8O · 108.14 g/mol
IUPAC name: 2-methylphenol
Also called 2-methylphenol, cresol, orthocresol
DangerToxic if swallowed · Toxic in contact with skin · Causes severe skin burns and eye damageNames and identifiers
- IUPAC name
- 2-methylphenol
- Synonyms
- 2-methylphenol, cresol, orthocresol
+ 38 more
2-Methylphenol, Orthocresol, 2-hydroxytoluene, 2-Cresol, o-methylphenol, Phenol, 2-methyl-, o-Cresylic acid, o-Toluol, o-Oxytoluene, o-Hydroxytoluene, ortho-cresol, 1-Hydroxy-2-methylbenzene, o-Methylphenylol, o-Kresol, 2-methyl phenol, 2-Hydroxy-1-methylbenzene, FEMA No. 3480, DTXSID8021808, 1-Methyl-2-hydroxybenzene, YW84DH5I7U, NSC-23076, NSC-36809, DTXCID901808, CHEBI:28054, ortho-Hydroxytoluene, RefChem:855225, 202-423-8, Cresol, ortho-, Cresol, o-, o-Kresol [German], 2-methyl-phenol, Cresol, o-isomer, NSC 23076, MFCD00002226, TOLUENE,2-HYDROXY (ORTHO-CRESOL), o-Cresol [UN2076] [Poison, Corrosive], 2-Methylphenol; o-Cresol, WLN: QR B1
- Molecular formula
- C7H8O
- Empirical formula
- C7H8O
- Molecular weight
- 108.14 g/mol
- Exact mass
- 108.05751
- CAS number
- 95-48-7
- PubChem CID
- 335
- Canonical SMILES
- CC1=CC=CC=C1O
- Isomeric SMILES
- CC1=CC=CC=C1O
- InChI
- InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
- InChIKey
- QWVGKYWNOKOFNN-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Colorless, yellowish, or pinkish crystals[5]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – O-cresol appears as colorless or yellow to brown-yellow or pinkish colored liquid with a phenol-like odor. Toxic by ingestion and/or skin absorption. May have a flash point between 100 and 199 °F. Causes burns to skin, eyes and mucous membranes. Insoluble in water. [1] CAMEO Chemicals – Other Solid; Liquid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR. TURNS DARK ON EXPOSURE TO AIR AND LIGHT. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – White crystals with a sweet, tarry odor. [Note: A liquid above 88 °F.] [4] The National Institute for Occupational Safety and Health (NIOSH) – White crystals [Note: A liquid above 88 degrees F] [5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg –shown Colorless, yellowish, or pinkish crystals [5] Hazardous Substances Data Bank (HSDB)cites Cavender FL, O'Donohue J; Phenol and Phenolics. Patty's Toxicology. 6th ed. (1999-2014). New York, NY: John Wiley & Sons, Inc. On-line posting date: Aug 12, 2012. - Odor
- Sweet, tarry odor[5]
- Melting point
- 31 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 31 °C 88 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 31 °Cshown 31 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 31 °C 88 °F [4] The National Institute for Occupational Safety and Health (NIOSH) - Boiling point
- 191 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 191 °C 376 °F at 760 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 191 °Cshown 191 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 191 °C 376 °F [4] The National Institute for Occupational Safety and Health (NIOSH) - Density
- 1.047 at 20 °C (68 °F) (EPA, 1998) - Denser than water[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source –shown 1.047 at 68 °F (EPA, 1998) - Denser than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. – 1.05 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.05 [4] The National Institute for Occupational Safety and Health (NIOSH) 2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
- Solubility in water
- Solubility in water, g/100ml at 25 °C: 2.5 (moderate)[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – less than 1 mg/mL at 66 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. – In water, 2.59X10+4 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 397 – Soluble in vegetable oils [5] Hazardous Substances Data Bank (HSDB)cites Cavender FL, O'Donohue J; Phenol and Phenolics. Patty's Toxicology. 6th ed. (1999-2014). New York, NY: John Wiley & Sons, Inc. On-line posting date: Aug 12, 2012. –shown Solubility in water, g/100ml at 25 °C: 2.5 (moderate) [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 2% [4] The National Institute for Occupational Safety and Health (NIOSH) - log P
- 1.95[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – log Kow = 1.95 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 32 –shown 1.95 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - pKa
- pKa = 10.287[5]
- Vapor pressure
- Vapor pressure, Pa at 25 °C: 33[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source 1 mmHg 1 mmHg at 100.76 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 0.18 mmHg 0.18 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites OECD; SIDS Initial Assessment Report. o-Cresol (CAS No. 95-48-7), October 1998). Available from, as of Dec 30, 2014: https://www.chem.unep.ch/irptc/sids/OECDSIDS/95487.pdf 0.25 mmHgshown Vapor pressure, Pa at 25 °C: 33 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
- Flash point
- 81.0 to 83.0 °C (177.8 to 181.4 °F, EPA 1998)[1]
5 values
4 of 4 sources agree on it (most common value).
Value As written Source 81.0 to 83.0 °Cshown 177.8 to 181.4 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 81.0 °C 81.0 °C (177.8 °F) - closed cup [5] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for o-Cresol, Product Number: C85700, Version 4.4 (Revision Date 06/30/2014). Available from, as of December 16, 2014: https://www.sigmaaldrich.com/safety-center.html 81 °C 178 °F (81 °C) (Closed cup) [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-33 81 °C 81 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) 81 °C 178 °F [4] The National Institute for Occupational Safety and Health (NIOSH) - Autoignition temperature
- 599 °C (1110 °F)[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source 599 °C 1110 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 599 °Cshown 1110 °F (599 °C) [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-33 555 °C 555 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 8
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.14
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 20.2
- Formal charge
- 0
- XLogP3
- 2 PubChem
- Complexity
- 70 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C77.75%
- H7.46%
- O14.79%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.7 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.14 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.41 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 108.14
- log P ≤ 5 (Crippen): 1.7
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Danger
Harmonized EU classification (CLP Annex VI). Source [6].
- Corrosive
- Acute toxicity
- H301Toxic if swallowed
- H311Toxic in contact with skin
- H314Causes severe skin burns and eye damage
Precautionary statements: P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, P501
View all classifications (3)
- [6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH301, H311, H314
- [7] European Chemicals Agency (ECHA) · 3,030 reports · DangerH301, H311, H314, H412
- [5] Hazardous Substances Data Bank (HSDB) · DangerH301, H311, H314, H318, H401, H411
Exposure limits
First aid
- Warning: Effects may be delayed. Caution is advised. Vital signs should be monitored closely. Signs and Symptoms of Acute o-Cresol Exposure: Signs and symptoms of acute exposure to o-cresol may include a weak pulse, hypotension (low blood pressure), tachycardia (rapid heart rate), cardiac arrhythmias, and cardiac failure. Tachypnea (rapid respiratory rate), pulmonary edema, and respiratory arrest or failure may be noted. Weakness, headache, dizziness, tinnitus (ringing in the ears), shock, and delirium are common. Seizures may occur and are often followed by coma.[1]
- (General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[4]
- Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer immediately for medical attention.[3]
- Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer immediately for medical attention.[3]
Storage
- Separated from strong oxidants and food and feedstuffs. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.[3]
- Keep container tightly closed in a dry and well-ventilated place. Air and light sensitive. Keep in a dry place.[5]
- Avoid loading together with explosives, oxidizing materials and organic peroxides.[5]
- Store in a cool, dry, well ventilated location. Separate from oxidizing materials.[5]
Incompatibilities
Safety data sheets on the supplier’s page: Thermo Fisher Scientific, Ambinter, Molport.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water) · Human Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 17O NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (EI-B (VARIAN MAT-44) · Positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI RMU-6L) · Positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI RMU-7M) · Positive)
- LC-MSMassBank of North America (MoNA) (Quattro_QQQ · positive) · MassBank of North America (MoNA) (Quattro_QQQ · positive) · MassBank of North America (MoNA) (Quattro_QQQ · positive)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (VARIAN MAT-44 · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6L · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- UV-VISSpectraBase
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (NEAT)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
- [5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [6]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [13]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.