2-Benzofurancarboxylic acid
Properties
- Molecular formula
- C9H6O3
- Molar mass
- 162.14 g/mol
- Exact mass
- 162.0317 Da
- Melting point
- 192.5 °C
- Boiling point
- 312.5 °C
- logP
- 2.13Crippen estimate
- Polar surface area
- 50.4 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation97.9% of notifiers
- H319 Causes serious eye irritation97.9% of notifiers
- H335 May cause respiratory irritation95.8% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
496-41-3SMILES
O=C(O)c1cc2ccccc2o1InChIKey
OFFSPAZVIVZPHU-UHFFFAOYSA-NInChI
InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Coumarilic acid
- 2-Carboxybenzofuran
- Coumarone-2-carboxylic acid
- Benzo[b]furan-2-carboxylic acid
- 1-Benzofuran-2-carboxylic acid
- NSC 6165
- 2,3-Benzofuran-2-carboxylic acid
- Benzofuran-2-carboxylic acid
Reactions
Work with 2-Benzofurancarboxylic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
5-Methoxybenzofuran-2-carboxylic acid10242-08-762 % similar
5-Chloro-2-benzofurancarboxylic acid10242-10-161 % similar
5-Bromo-2-benzofurancarboxylic acid10242-11-261 % similar
4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-061 % similar
Coumarin-3-carboxylic acid531-81-761 % similar
2-Benzofurancarbonyl chloride41717-28-661 % similar
2-Acetylbenzofuran1646-26-059 % similar
1-(1-Benzofuran-2-yl)-2-bromoethan-1-one23489-36-358 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds