4-chloro-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 90162
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(C(=O)c1ccc(cc1)Cl)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)Cl)C(C)C)C
• InChI: InChI=1S/C13H18ClNO/c1-9(2)15(10(3)4)13(16)11-5-7-12(14)8-6-11/h5-10H,1-4H3
• InChIKey: MGPPJDHMGGQMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-N,N-diisopropylbenzamide
• Synonyms: 4-Chloro-N,N-diisopropylbenzamide; 4-Chloro-N,N-diisopropylbenzamide

Database IDs

• CAS Number: 79606-45-4
• MDL Number: MFCD00032340
• PubChem SID: 162104758
• PubChem CID: 241026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4220488
• LogD (pH = 7.4): 3.4220488
• Log P: 3.4220488
• Molar Refractivity: 68.0694 cm^3
• Polarizability: 26.073832 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%