4-(chloromethyl)-N-(4-methoxyphenyl)benzamide

• ChemBase ID: 252225
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: C(=O)(Nc1ccc(cc1)OC)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C15H14ClNO2/c1-19-14-8-6-13(7-9-14)17-15(18)12-4-2-11(10-16)3-5-12/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: IIHZHLGKXVFAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(4-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(4-methoxyphenyl)benzamide
• Synonyms: 4-(chloromethyl)-N-(4-methoxyphenyl)benzamide; 4-Chloromethyl-N-(4-methoxyphenyl)benzamide

Database IDs

• CAS Number: 878465-67-9
• MDL Number: MFCD08245261
• PubChem SID: 164308135
• PubChem CID: 9361732

CALCULATED PROPERTIES

• Acid pKa: 14.026307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4947014
• LogD (pH = 7.4): 3.4947014
• Log P: 3.4947014
• Molar Refractivity: 77.9216 cm^3
• Polarizability: 29.10704 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.287

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%