6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 812974
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: C1(COc2c(cc(cc2C1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc2CC(COc2c(c1)Cl)C(=O)O
• InChI: InChI=1S/C10H8Cl2O3/c11-7-2-5-1-6(10(13)14)4-15-9(5)8(12)3-7/h2-3,6H,1,4H2,(H,13,14)
• InChIKey: VKQVUBHOFAGVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6,8-DICHLORO-CHROMAN-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885271-47-6

CALCULATED PROPERTIES

• Acid pKa: 3.3327699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7350602
• LogD (pH = 7.4): -0.5321781
• Log P: 2.886773
• Molar Refractivity: 56.1273 cm^3
• Polarizability: 22.05727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%