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

• ChemBase ID: 300999
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: CC(C)CN(CC(C)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)Cl)CC(C)C)C
• InChI: InChI=1S/C15H22ClNO/c1-11(2)9-17(10-12(3)4)15(18)13-5-7-14(16)8-6-13/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: FFNBQOLSGGJVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7461-44-1
• MDL Number: MFCD01011334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.363889
• LogD (pH = 7.4): 4.363889
• Log P: 4.363889
• Molar Refractivity: 77.223 cm^3
• Polarizability: 29.755848 Å^3
• Polar Surface Area: 20.31 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%