8-bromo-6-chloro-2H-chromene-3-carboxylic acid

• ChemBase ID: 812954
• Molecular Formular: C10H6BrClO3
• Molecular Mass: 289.50984
• Monoisotopic Mass: 287.91888373
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)O)Br)Cl
• Canonical SMILES: Clc1cc2C=C(COc2c(c1)Br)C(=O)O
• InChI: InChI=1S/C10H6BrClO3/c11-8-3-7(12)2-5-1-6(10(13)14)4-15-9(5)8/h1-3H,4H2,(H,13,14)
• InChIKey: IHRUPOXHNYLUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-bromo-6-chloro-2H-chromene-3-carboxylic acid
• Synonyms: 8-BROMO-6-CHLORO-2H-CHROMENE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885271-01-2

CALCULATED PROPERTIES

• Acid pKa: 2.7005572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25859448
• LogD (pH = 7.4): -0.5164941
• Log P: 2.9845686
• Molar Refractivity: 59.8212 cm^3
• Polarizability: 22.89221 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%