5-chloro-2,3-dihydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 803014
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: O1CC(c2cc(ccc12)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H7ClO3/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
• InChIKey: NDFVCSLNRIFJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 5-CHLORO-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3588173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2887406
• LogD (pH = 7.4): -1.5748022
• Log P: 1.8381597
• Molar Refractivity: 46.7215 cm^3
• Polarizability: 18.261002 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%