4-(chloromethyl)-N,N-bis(2-methylpropyl)benzamide

• ChemBase ID: 301454
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: ClCc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)N(CC(C)C)CC(C)C
• InChI: InChI=1S/C16H24ClNO/c1-12(2)10-18(11-13(3)4)16(19)15-7-5-14(9-17)6-8-15/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: SHTAYBSNGHDKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N,N-bis(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N,N-bis(2-methylpropyl)benzamide
• Synonyms: 4-Chloromethyl-N,N-diisobutylbenzamide

Database IDs

• MDL Number: MFCD12686906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3470864
• LogD (pH = 7.4): 4.347087
• Log P: 4.347087
• Molar Refractivity: 82.2851 cm^3
• Polarizability: 31.54287 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• 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%