7-bromo-5-chloro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 284247
• Molecular Formular: C9H4BrClO3
• Molecular Mass: 275.48326
• Monoisotopic Mass: 273.90323367
• SMILES: o1c(cc2c1c(cc(c2)Cl)Br)C(=O)O
• Canonical SMILES: Clc1cc2cc(oc2c(c1)Br)C(=O)O
• InChI: InChI=1S/C9H4BrClO3/c10-6-3-5(11)1-4-2-7(9(12)13)14-8(4)6/h1-3H,(H,12,13)
• InChIKey: MDSRFGXNBDNKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-5-chloro-1-benzofuran-2-carboxylic acid
• Synonyms: 7-bromo-5-chloro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 190775-65-6
• MDL Number: MFCD04208738
• PubChem SID: 180669778
• PubChem CID: 807332

CALCULATED PROPERTIES

• Acid pKa: 3.098133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7103887
• LogD (pH = 7.4): -0.37896556
• Log P: 3.0827506
• Molar Refractivity: 54.4604 cm^3
• Polarizability: 21.900494 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%