6-chloro-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde

• ChemBase ID: 802943
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1cc2c(cc1Cl)CC(CO2)C=O
• Canonical SMILES: Clc1cc2CC(COc2cc1)C=O
• InChI: InChI=1S/C10H9ClO2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-2,4-5,7H,3,6H2
• InChIKey: HEAXCWYVYYFXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: 6-CHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.581733
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1241121
• LogD (pH = 7.4): 2.1241121
• Log P: 2.1241121
• Molar Refractivity: 50.3971 cm^3
• Polarizability: 19.592741 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%