N-butyl-4-(chloromethyl)benzamide

• ChemBase ID: 301794
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(CCC)NC(=O)c1ccc(cc1)CCl
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)CCl
• InChI: InChI=1S/C12H16ClNO/c1-2-3-8-14-12(15)11-6-4-10(9-13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: VZIKCNLKNWDJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-(chloromethyl)benzamide
• IUPAC Traditional name: N-butyl-4-(chloromethyl)benzamide
• Synonyms: N-n-Butyl-4-(chloromethyl)benzamide

Database IDs

• MDL Number: MFCD02825975

CALCULATED PROPERTIES

• Acid pKa: 14.935946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.958703
• LogD (pH = 7.4): 2.9587033
• Log P: 2.9587033
• Molar Refractivity: 63.7736 cm^3
• Polarizability: 24.180185 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%