2H-chromene-3-carbonyl chloride

• ChemBase ID: 80748
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: O1CC(=Cc2ccccc12)C(=O)Cl
• Canonical SMILES: ClC(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C10H7ClO2/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2
• InChIKey: RTKZPVOAMHWVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-carbonyl chloride
• IUPAC Traditional name: 2H-chromene-3-carbonyl chloride
• Synonyms: 2H-chromene-3-carbonyl chloride

Database IDs

• CAS Number: 41873-72-7
• MDL Number: MFCD03086174
• PubChem SID: 162067868
• PubChem CID: 2776556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.145101
• LogD (pH = 7.4): 2.145101
• Log P: 2.145101
• Molar Refractivity: 51.2521 cm^3
• Polarizability: 19.415422 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true