4-(chloromethyl)-N,N-diethylbenzamide

• ChemBase ID: 301413
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: ClCc1ccc(C(=O)N(CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CCl)CC
• InChI: InChI=1S/C12H16ClNO/c1-3-14(4-2)12(15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: KZBDMXFIDCWCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N,N-diethylbenzamide
• IUPAC Traditional name: 4-(chloromethyl)-N,N-diethylbenzamide
• Synonyms: 4-Chloromethyl-N,N-diethylbenzamide

Database IDs

• CAS Number: 54589-57-0
• MDL Number: MFCD01679731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.572096
• LogD (pH = 7.4): 2.5720963
• Log P: 2.5720963
• Molar Refractivity: 64.2939 cm^3
• Polarizability: 24.179956 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XS3660000
• 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%