5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid

• ChemBase ID: 101777
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c1(c2c(cc(c1)Br)CCO2)C(=O)O
• Canonical SMILES: Brc1cc2CCOc2c(c1)C(=O)O
• InChI: InChI=1S/C9H7BrO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H,11,12)
• InChIKey: LEBMKAXASFPSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
• Synonyms: 5-Bromo-2,3-dihydrobenzo[b]furan-7-carboxylic Acid

Database IDs

• CAS Number: 41177-72-4
• MDL Number: MFCD00191391
• PubChem SID: 162087614
• PubChem CID: 2794797

CALCULATED PROPERTIES

• Acid pKa: 3.555302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3433493
• LogD (pH = 7.4): -1.076322
• Log P: 2.2817986
• Molar Refractivity: 50.7098 cm^3
• Polarizability: 19.204874 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%