2-formylbenzoic acid

C8H6O3 — CID 8406

IUPAC2-formylbenzoic acid
SMILESO=Cc1ccccc1C(=O)O
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKeyDYNFCHNNOHNJFG-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.20
Rot. Bonds2

About 2-formylbenzoic acid

2-formylbenzoic acid (PubChem CID 8406) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 2-formylbenzoic acid.

Molecular Properties

Compound Name2-formylbenzoic acid
PubChem CID8406
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name2-formylbenzoic acid
SMILESO=Cc1ccccc1C(=O)O
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKeyDYNFCHNNOHNJFG-UHFFFAOYSA-N
XLogP1.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Benzoic Acid
CID 243
Diethyl Phthalate
CID 6781
Phthalic Acid
CID 1017
Dimethyl Phthalate
CID 8554
Terephthalic Acid
CID 7489
2-Hydroxy-1,4-naphthoquinone
CID 6755
Mono(2-ethylhexyl) phthalate
CID 20393
P-Toluic Acid
CID 7470
Monobutyl phthalate
CID 8575
Monobenzyl phthalate
CID 31736
Diallyl phthalate
CID 8560
Monomethyl phthalate
CID 20392

Frequently Asked Questions

What is the IUPAC name of 2-formylbenzoic acid?
The IUPAC name of 2-formylbenzoic acid (CID 8406) is 2-formylbenzoic acid.
What is the SMILES notation for 2-formylbenzoic acid?
The canonical SMILES for 2-formylbenzoic acid is O=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-formylbenzoic acid?
The InChIKey is DYNFCHNNOHNJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11).
What are the key properties of 2-formylbenzoic acid?
2-formylbenzoic acid has a molecular weight of 150.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbenzoic acid is sourced from PubChem (CID 8406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).