N-(4-tert-butylphenyl)-3-chlorobenzamide

• ChemBase ID: 299941
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: CC(C)(C)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18ClNO/c1-17(2,3)13-7-9-15(10-8-13)19-16(20)12-5-4-6-14(18)11-12/h4-11H,1-3H3,(H,19,20)
• InChIKey: RGXOTJNUXGBEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-3-chlorobenzamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-3-chlorobenzamide
• Synonyms: N-(4-tert-Butylphenyl)-3-chlorobenzamide

Database IDs

• CAS Number: 1004646-47-2
• MDL Number: MFCD04521479
• PubChem SID: 180685472
• PubChem CID: 7914154

CALCULATED PROPERTIES

• Acid pKa: 13.715586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2142315
• LogD (pH = 7.4): 5.2142315
• Log P: 5.2142315
• Molar Refractivity: 85.0622 cm^3
• Polarizability: 32.087517 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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%