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

• ChemBase ID: 806733
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: c1cc2c(cc1Cl)CCC(O2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C10H9ClO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
• InChIKey: UIVQVPBZOASIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-CHLORO-3,4-DIHYDRO-

Database IDs

• CAS Number: 40026-24-2

CALCULATED PROPERTIES

• Acid pKa: 3.2275054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34260032
• LogD (pH = 7.4): -0.8464609
• Log P: 2.594016
• Molar Refractivity: 51.0665 cm^3
• Polarizability: 20.085096 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%