benzoic acid

C7H6O2 — CID 243

IUPACbenzoic acid
SMILESO=C(O)c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
MW122.12 g/mol
LogP1.38
Rot. Bonds1

About benzoic acid

benzoic acid (PubChem CID 243) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is benzoic acid.

Molecular Properties

Compound Namebenzoic acid
PubChem CID243
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Namebenzoic acid
SMILESO=C(O)c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phenylacetic Acid
CID 999
Benzoyl Peroxide
CID 7187
Phthalic Acid
CID 1017
Sodium Benzoate
CID 517055
Methyl Benzoate
CID 7150
Terephthalic Acid
CID 7489
3-Hydroxybenzoic Acid
CID 7420
4-Chlorobenzoic Acid
CID 6318
Isophthalic Acid
CID 8496
Butyl Benzoate
CID 8698
P-Toluic Acid
CID 7470
2-Chlorobenzoic Acid
CID 8374

Frequently Asked Questions

What is the IUPAC name of benzoic acid?
The IUPAC name of benzoic acid (CID 243) is benzoic acid.
What is the SMILES notation for benzoic acid?
The canonical SMILES for benzoic acid is O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid?
The InChIKey is WPYMKLBDIGXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9).
What are the key properties of benzoic acid?
benzoic acid has a molecular weight of 122.12 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid is sourced from PubChem (CID 243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).