4-[4-(carbonochloridoyl)phenyl]benzoyl chloride

• ChemBase ID: 79306
• Molecular Formular: C14H8Cl2O2
• Molecular Mass: 279.11812
• Monoisotopic Mass: 277.99013486
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C14H8Cl2O2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H
• InChIKey: QDBOAKPEXMMQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(carbonochloridoyl)phenyl]benzoyl chloride
• IUPAC Traditional name: 4-[4-(carbonochloridoyl)phenyl]benzoyl chloride
• Synonyms: [1,1'-biphenyl]-4,4'-dicarbonyl dichloride

Database IDs

• CAS Number: 2351-37-3
• MDL Number: MFCD00058934
• PubChem SID: 162044069
• PubChem CID: 75374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0022964
• LogD (pH = 7.4): 4.0022964
• Log P: 4.0022964
• Molar Refractivity: 73.4236 cm^3
• Polarizability: 28.756012 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true