7-chloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 68631
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C1CC(=O)c2ccc(cc2O1)Cl
• Canonical SMILES: Clc1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C9H7ClO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
• InChIKey: YBCBUDKINFJWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Chloro-4-chromanone

Database IDs

• CAS Number: 18385-72-3
• MDL Number: MFCD09744054
• PubChem SID: 162034361
• PubChem CID: 14398818

CALCULATED PROPERTIES

• Acid pKa: 14.375327
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9156085
• LogD (pH = 7.4): 1.9156084
• Log P: 1.9156085
• Molar Refractivity: 45.8691 cm^3
• Polarizability: 17.757065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%