6,8-dichloro-2H-chromene-3-carboxylic acid

• ChemBase ID: 812950
• Molecular Formular: C10H6Cl2O3
• Molecular Mass: 245.05884
• Monoisotopic Mass: 243.96939941
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cc2C=C(COc2c(c1)Cl)C(=O)O
• InChI: InChI=1S/C10H6Cl2O3/c11-7-2-5-1-6(10(13)14)4-15-9(5)8(12)3-7/h1-3H,4H2,(H,13,14)
• InChIKey: UYWUAFUTOZDQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6,8-dichloro-2H-chromene-3-carboxylic acid
• Synonyms: 6,8-DICHLORO-2H-CHROMENE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 83823-07-8

CALCULATED PROPERTIES

• Acid pKa: 3.1091847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45774874
• LogD (pH = 7.4): -0.6402416
• Log P: 2.8198607
• Molar Refractivity: 57.0032 cm^3
• Polarizability: 21.874252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%