7-methoxy-1-benzofuran-2-carboxylic acid

• ChemBase ID: 7807
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(oc(c1)C(=O)O)c(ccc2)OC
• Canonical SMILES: COc1cccc2c1oc(c2)C(=O)O
• InChI: InChI=1S/C10H8O4/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H,11,12)
• InChIKey: UOCNTRAAJNWDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 7-methoxy-1-benzofuran-2-carboxylic acid; 7-Methoxy-2-benzofurancarboxylic acid; 7-Methoxybenzofuran-2-carboxylic acid; 7-Methoxybenzo[b]furan-2-carboxylic acid; 7-甲氧基苯并呋喃-2-甲酸

Database IDs

• CAS Number: 4790-79-8
• MDL Number: MFCD00060516
• PubChem SID: 24861937; 160971114
• PubChem CID: 606037

CALCULATED PROPERTIES

• Acid pKa: 3.1323822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78827196
• LogD (pH = 7.4): -1.9043189
• Log P: 1.552282
• Molar Refractivity: 48.496 cm^3
• Polarizability: 19.575705 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220°C; 221 - 223°C; 221-223 °C(lit.); 221-223°C
• Partition Coefficient: 1.502
• Hydrophobicity(logP): 2.529

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8O4
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 357723

Packaging
1 g in glass bottle