1-benzofuran-2-carboxylic acid

• ChemBase ID: 60341
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: c1cccc2c1cc(o2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
• InChIKey: OFFSPAZVIVZPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 2-benzofurancarboxylic acid
• Synonyms: Coumarilic acid; Benzo[b]furan-2-carboxylic acid 97%; Benzofuran-2-carboxylic acid; 1-Benzofuran-2-carboxylic acid; Coumarone-2-carboxylic acid; Benzofuran-2-carboxylic acid; Benzo[b]furan-2-carboxylic acid; 苯并呋喃-2-甲酸; 香豆基酸; 苯并呋喃-2-羧酸; 苯并[b]呋喃-2-羧酸

Database IDs

• CAS Number: 496-41-3
• EC Number: 207-818-9
• MDL Number: MFCD00005848
• Beilstein Number: 124204
• Merck Index: 142561
• PubChem SID: 24847639; 24858579; 162026082
• PubChem CID: 10331

CALCULATED PROPERTIES

• Acid pKa: 3.1003244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66038847
• LogD (pH = 7.4): -1.7514473
• Log P: 1.7099532
• Molar Refractivity: 42.0328 cm^3
• Polarizability: 17.039173 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C; 193-196 °C; 193-196 °C(lit.); 193-196°C
• Boiling Point: 310-315°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DF6490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 98%; 98+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H6O3

DETAILS

Sigma Aldrich - 307270

Packaging
1, 5 g in glass bottle

REFERENCES

• The dilithio-derivative, formed by reaction with LDA, reacts with electrophiles at the 3-position: J. Chem. Soc., Perkin 1, 2839 (1984).