1-benzofuran-2,3-dicarboxylic acid

• ChemBase ID: 90932
• Molecular Formular: C10H6O5
• Molecular Mass: 206.15164
• Monoisotopic Mass: 206.02152329
• SMILES: o1c2c(cccc2)c(c1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C10H6O5/c11-9(12)7-5-3-1-2-4-6(5)15-8(7)10(13)14/h1-4H,(H,11,12)(H,13,14)
• InChIKey: FAEMVAVNTRSKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2,3-dicarboxylic acid
• IUPAC Traditional name: 1-benzofuran-2,3-dicarboxylic acid
• Synonyms: 2,3-Benzofurandicarboxylic acid; 1-Benzofuran-2,3-dicarboxylic acid 97%; 2,3-苯并呋喃二羧酸

Database IDs

• CAS Number: 131-76-0
• MDL Number: MFCD05863264
• PubChem SID: 24883220; 162077636
• PubChem CID: 589497

CALCULATED PROPERTIES

• Acid pKa: 3.3759115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0461509
• LogD (pH = 7.4): -3.9462461
• Log P: 1.3675362
• Molar Refractivity: 49.289 cm^3
• Polarizability: 19.448328 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-259 °C(lit.); 255-259°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6O5

DETAILS

Sigma Aldrich - 642746

Packaging
5 g in glass bottle