Anisole
Athanor · official
C7H8O · 108.14 g/mol
Also called methoxybenzene, phenyl methyl ether
WarningCauses skin irritation · Causes serious eye irritation · May cause drowsiness or dizzinessNames and identifiers
- IUPAC name
- anisole
- Synonyms
- methoxybenzene, phenyl methyl ether, Methoxybenzene
+ 37 more
Methyl phenyl ether, Benzene, methoxy-, Phenoxymethane, Anisol, Phenyl methyl ether, Anizol, Phenol methyl ether, Ether, methyl phenyl, Benzene, methoxy, FEMA No. 2097, B3W693GAZH, NSC-7920, DTXSID4041608, CHEBI:16579, RefChem:5555, DTXCID2021608, 202-876-1, 4-methoxybenzene, HSDB 44, Methoxy-Benzene, methylphenyl ether, NSC 7920, MFCD00008354, Ether, methyl phenyl-, M03556, FEMA Number 2097, EINECS 202-876-1, UN2222, UNII-B3W693GAZH, Methoxybenzine, anisole-, AI3-00042, 4-methoxy benzene, Methyl phenyl-Ether, Anisole, 8CI, Methoxy-Benzeneanisole, A1JFW
- Molecular formula
- C7H8O
- Empirical formula
- C7H8O
- Molecular weight
- 108.14 g/mol
- Exact mass
- 108.05751
- CAS number
- 100-66-3
- PubChem CID
- 7519
- Canonical SMILES
- COC1=CC=CC=C1
- Isomeric SMILES
- COC1=CC=CC=C1
- InChI
- InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
- InChIKey
- RDOXTESZEPMUJZ-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless liquid[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Anisole appears as a clear straw-colored liquid with an aromatic odor. Insoluble in water and the same density as water. Vapors heavier than air. Moderately toxic by ingestion. A skin irritant. Used to make perfumes, flavorings and as a solvent. [1] CAMEO Chemicals – Liquid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS-TO-YELLOW LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – MOBILE LIQUID, CLEAR STRAW COLOR [4] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. Dangerous Properties of Industrial Materials. 5th ed. New York: Van Nostrand Rheinhold, 1979., p. 381 –shown Colorless liquid [4] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA19 355 - Odor
- Spicy-sweet[4]
- Melting point
- -37.3 °C[5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source −37 °C -37 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) −37.3 °Cshown -37.3 °C [5] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 153.8 °C @760 [mmHg][5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source 155 °C 155 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 153.8 °Cshown 153.8 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy - Density
- 1.515 @25 °C[5]
2 values
Sources disagree; from PAC Chemical Database, U.S. Department of Energy, the most authoritative.
Value As written Source – Relative density (water = 1): 0.99 [3] ILO-WHO International Chemical Safety Cards (ICSCs) –shown 1.515 @25 °C [5] PAC Chemical Database, U.S. Department of Energy 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: poor[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – Water solubility = 1520 mg/L [4] Hazardous Substances Data Bank (HSDB)cites Chiou CT et al; Environ Sci Technol 17: 227-31 (1983) – Water solubility = 10,400 mg/L [4] Hazardous Substances Data Bank (HSDB)cites Lu PY, Metcalf; Environ Health Perspective 10: 269-84 (1975) – Water solubility = 143 mg/L [4] Hazardous Substances Data Bank (HSDB)cites Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) –shown Solubility in water: poor [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- 2.11[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – Log Kow = 2.11 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C. and A. Leo. The Log P Database. Claremont, CA: Pomona College, 1987. –shown 2.11 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Vapor pressure
- 0.472 kPa (3.54 mmHg) @ 25 °C[4]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source 3.54 mmHgshown 0.472 kPa (3.54 mm Hg) @ 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Ambrose D et al; J Chem Therm 8: 165-78 (1976) 3.5 mmHg Vapor pressure, kPa at 25 °C: 0.47 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 10 mmHg 10 [mm Hg] @42.2 °C [5] PAC Chemical Database, U.S. Department of Energy - Flash point
- 52 °C (125 °F) (OPEN CUP)[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 52 °C 125 °F (NFPA, 2010) [1] CAMEO Chemicalscites National Fire Protection Association. 2010. Fire Protection Guide to Hazardous Materials, 14th edition, edited by Guy R. Colonna. Quincy, MA: National Fire Protection Association. Note that this information is subject to the copyright restrictions of the organization that provided the data. 52 °Cshown 125 °F (52 °C) (OPEN CUP) [4] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-16 52 °C 52 °C o.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Autoignition temperature
- 475 °C[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source 475 °C 887 °F (475 °C) [4] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-16 475 °Cshown 475 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Viscosity
- 1.52 centipoise at 15 °C[4]
2 values
Only one source reports it.
Value As written Source –shown 1.52 centipoise at 15 °C [4] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 317 – 0.778 centipoise at 30 °C [4] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 317
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
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- TPSA (Ų)
- 9.2
- Formal charge
- 0
- XLogP3
- 2.1 PubChem
- Complexity
- 55 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)
- -2.07 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1 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: 0
- 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
Warning
Most widely reported: 2,013 company reports to ECHA. Source [6].
- Flammable
- Harmful or irritant
- H315Causes skin irritation (76.5% of reports)
- H319Causes serious eye irritation (78.1% of reports)
- H336May cause drowsiness or dizziness (13.1% of reports)
Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
View all classifications (2)
- [6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2013) of reports.
- [6] European Chemicals Agency (ECHA) · 2,013 reports · WarningH315, H319, H336
First aid
- Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024)[1]
- General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[7]
- Fresh air, rest.[3]
- Remove contaminated clothes. Rinse and then wash skin with water and soap.[3]
Storage
- Fireproof.[3]
Safety data sheets on the supplier’s page: ChemoSapiens, Sinfoo Biotech, Biosynth.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (JEOL · 400 MHz · CDCl3) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (NEVA · 15.09 MHz · CDCl3) · SpectraBase
- 17O NMRSpectraBase
- 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) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-D-3000 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80B · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (CAPILLARY CELL: NEAT)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=9941,REO=2,CNM=HEI,ZFF=2)
- 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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [7]Emergency Response Guidebook (ERG) · Public domain (US DOT) · 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.