3-(chloromethyl)-2H-chromen-2-one

• ChemBase ID: 117658
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: c1(c(=O)oc2c(c1)cccc2)CCl
• Canonical SMILES: ClCc1cc2ccccc2oc1=O
• InChI: InChI=1S/C10H7ClO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6H2
• InChIKey: NVPFWJFBCWOYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(chloromethyl)chromen-2-one
• Synonyms: 3-(chloromethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD16653249
• PubChem SID: 162090836
• PubChem CID: 11788804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2527308
• LogD (pH = 7.4): 2.2527308
• Log P: 2.2527308
• Molar Refractivity: 50.7314 cm^3
• Polarizability: 19.373713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.647

Product Information

• Purity: 95+%