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

• ChemBase ID: 802994
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C1C(Oc2cc(ccc2C1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)cc(cc2)Cl
• InChI: InChI=1S/C10H9ClO3/c11-7-3-1-6-2-4-8(10(12)13)14-9(6)5-7/h1,3,5,8H,2,4H2,(H,12,13)
• InChIKey: JWVPQLQZDJRCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-CHLOROCHROMANE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.229063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34406814
• LogD (pH = 7.4): -0.84617186
• Log P: 2.594016
• Molar Refractivity: 51.0665 cm^3
• Polarizability: 20.093102 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%