6-chloro-2H-chromene-3-carbonyl chloride

• ChemBase ID: 91893
• Molecular Formular: C10H6Cl2O2
• Molecular Mass: 229.05944
• Monoisotopic Mass: 227.97448479
• SMILES: O1CC(=Cc2c1ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)Cl
• InChI: InChI=1S/C10H6Cl2O2/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2
• InChIKey: HGFGWTNRUGRBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-chromene-3-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2H-chromene-3-carbonyl chloride
• Synonyms: 6-Chloro-2H-1-benzopyran-3-carbonyl chloride 95%+; 6-chloro-2H-chromene-3-carbonyl chloride

Database IDs

• CAS Number: 306935-54-6
• MDL Number: MFCD02091502
• PubChem SID: 162078591
• PubChem CID: 2735716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7491457
• LogD (pH = 7.4): 2.7491457
• Log P: 2.7491457
• Molar Refractivity: 56.0569 cm^3
• Polarizability: 21.329813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%