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

• ChemBase ID: 244022
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: C1(c2c(OC1)ccc(c2)Br)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c1cc(Br)cc2
• InChI: InChI=1S/C9H7BrO3/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
• InChIKey: YWYNFOBRXXTNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD10696207
• PubChem SID: 164299932
• PubChem CID: 20262466

CALCULATED PROPERTIES

• Acid pKa: 2.7922184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6447758
• LogD (pH = 7.4): -1.4917818
• Log P: 2.0028677
• Molar Refractivity: 49.5395 cm^3
• Polarizability: 19.293941 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%; 98%