4-oxo-4H-chromene-2-carbonyl chloride

• ChemBase ID: 118459
• Molecular Formular: C10H5ClO3
• Molecular Mass: 208.5979
• Monoisotopic Mass: 207.9927217
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C10H5ClO3/c11-10(13)9-5-7(12)6-3-1-2-4-8(6)14-9/h1-5H
• InChIKey: FAEHWELEABAGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-chromene-2-carbonyl chloride
• IUPAC Traditional name: 4-oxochromene-2-carbonyl chloride
• Synonyms: 4-oxo-4H-chromene-2-carbonyl chloride

Database IDs

• CAS Number: 5112-47-0
• MDL Number: MFCD11617085
• PubChem SID: 162102813
• PubChem CID: 78788

CALCULATED PROPERTIES

• Acid pKa: 11.072887
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8304361
• LogD (pH = 7.4): 1.8303857
• Log P: 1.8304367
• Molar Refractivity: 52.4519 cm^3
• Polarizability: 19.44995 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.003

Product Information

• Purity: 95+%