5-(4-methoxyphenyl)furan-2-carboxylic acid

• ChemBase ID: 91678
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: o1c(ccc1C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: YEBLYHKPTQJGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-Methoxyphenyl)furan-2-carboxylic acid; 4-(5-Carboxyfur-2-yl)anisole; 5-(4-Methoxyphenyl)-2-furoic acid; 5-(4-Methoxyphenyl)-2-furoic acid; 5-(4-甲氧苯基)-2-糠酸

Database IDs

• CAS Number: 52938-99-5
• MDL Number: MFCD03937477
• PubChem SID: 24880851; 162078377
• PubChem CID: 855023

CALCULATED PROPERTIES

• Acid pKa: 3.1407423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23212758
• LogD (pH = 7.4): -1.3546675
• Log P: 2.1006305
• Molar Refractivity: 57.182 cm^3
• Polarizability: 22.994099 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186 °C (dec.)(lit.); 182-186(dec.)°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%; 98%
• Empirical Formula (Hill Notation): C12H10O4