Benzamide
Athanor · official
C7H7NO · 121.14 g/mol
Also called benzenecarboxamide
WarningHarmful if swallowed · Suspected of causing genetic defectsNames and identifiers
- IUPAC name
- benzamide
- Synonyms
- benzenecarboxamide, Benzoylamide, Benzoic acid amide
+ 36 more
Benzenecarboxamide, Phenylcarboxamide, Phenylcarboxyamide, Amid kyseliny benzoove, DTXSID0021709, AI3-01031, NSC-3114, DTXCID101709, CHEBI:28179, 6X80438640, RefChem:5585, 200-227-7, Amid kyseliny benzoove [Czech], NSC 3114, MFCD00007968, Phenyl Carboxyamide, Sofosbuvir Impurity 18, BENZOIC ACID,AMIDE, CHEMBL267373, benzoylamine, CCRIS 4594, HSDB 6360, EINECS 200-227-7, benzeneamide, benzimide, BRN 0385876, phenylamide, N-benzoylamine, benzoyl nitrogen, benzene carboxamide, benzene-carboxamide, Amidkyselinybenzoove, benzene, carbamoyl-, Benzamide, 99%, UNII-6X80438640, BENZAMIDE [MI]
- Molecular formula
- C7H7NO
- Empirical formula
- C7H7NO
- Molecular weight
- 121.14 g/mol
- Exact mass
- 121.05276
- CAS number
- 55-21-0
- PubChem CID
- 2331
- Canonical SMILES
- C1=CC=C(C=C1)C(=O)N
- Isomeric SMILES
- C1=CC=C(C=C1)C(=O)N
- InChI
- InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
- InChIKey
- KXDAEFPNCMNJSK-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless crystals[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Benzamide is a white powder. (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. –shown Colorless crystals [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 123 - Melting point
- 130 °C[3]
2 values
Sources disagree; from PAC Chemical Database, U.S. Department of Energy, the most authoritative.
Value As written Source 132 to 133 °C 270 to 271 °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. 130 °Cshown 130 °C [3] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 288 °C @760 [mmHg][3]
2 values
Sources disagree; from PAC Chemical Database, U.S. Department of Energy, the most authoritative.
Value As written Source 290 °C 554 °F at 760 mmHg (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. 288 °Cshown 288 °C @760 [mm Hg] [3] PAC Chemical Database, U.S. Department of Energy - Density
- 1.0792 at 130 °C (266 °F) (NTP, 1992) - Denser than water[1]
2 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source –shown 1.0792 at 266 °F (NTP, 1992) - Denser than water [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. – 1.341 @25 °C [3] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- In water, 1.35 × 10⁴ mg/l @ 25 °C[2]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – less than 1 mg/mL at 72.5 °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. – Slightyl soluble in ethyl ether, benzene; very soluble in ethyl alcohol, carbon tetrachloride, carbon disulfide. [2] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. 407 –shown In water, 1.35X10+4 mg/l @ 25 °C [2] Hazardous Substances Data Bank (HSDB)cites Seidell A; Solubilities of Organic Compounds. NY, NY: Van Norstrand Co Inc (1941) - log P
- log Kow= 0.64[2]
- Vapor pressure
- Reported, but no value passed the checks.
The value and why
- 0.000165 [mm Hg] (no temperature given; source [3])
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
- 9
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- TPSA (Ų)
- 43.1
- Formal charge
- 0
- XLogP3
- 0.6 PubChem
- Complexity
- 105 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C69.41%
- H5.82%
- N11.56%
- O13.21%
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
- 0.79 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.51 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.16 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 121.14
- log P ≤ 5 (Crippen): 0.79
- 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
Warning
Most widely reported: 173 company reports to ECHA. Source [4].
- Harmful or irritant
- Health hazard
- H302Harmful if swallowed
- H341Suspected of causing genetic defects (99.4% of reports)
Precautionary statements: P203, P264, P270, P280, P301+P317, P318, P330, P405, P501
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Safety data sheets on the supplier’s page: Thermo Fisher Scientific, Quality Control Solutions (QCS Standards), MolCore.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (BRUKER AC-300)
- 13C NMRSpectraBase
- 15N NMRSpectraBase
- 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) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (LC-ESI-QQ · positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive)
- LC-MSMassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI M-80 · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80 · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase
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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [3]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [7]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [9]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [10]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.