3-(5-formylfuran-2-yl)-4-methylbenzoic acid

• ChemBase ID: 311501
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1(c2cc(C(=O)O)ccc2C)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H10O4/c1-8-2-3-9(13(15)16)6-11(8)12-5-4-10(7-14)17-12/h2-7H,1H3,(H,15,16)
• InChIKey: KOCXJZFYVLACQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylfuran-2-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(5-formylfuran-2-yl)-4-methylbenzoic acid
• Synonyms: 3-(5-formyl-2-furyl)-4-methylbenzoic acid

Database IDs

• CAS Number: 591210-45-6
• MDL Number: MFCD02615099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1198046
• LogD (pH = 7.4): -0.5814522
• Log P: 2.4842255
• Molar Refractivity: 62.344 cm^3
• Polarizability: 24.136278 Å^3
• Polar Surface Area: 67.51 Å^2