3-[(4-chlorophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56949
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(cc(ccc1)C(=O)Cl)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2
• InChIKey: HXDGGMGPOWDCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]benzoyl chloride
• Synonyms: 3-[(4-Chlorobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197999
• PubChem SID: 162061712
• PubChem CID: 46779747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.335005
• LogD (pH = 7.4): 4.335005
• Log P: 4.335005
• Molar Refractivity: 73.0533 cm^3
• Polarizability: 28.059765 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false