4-chloro-N-phenylbenzamide

• ChemBase ID: 137587
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: c1ccc(cc1)NC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10ClNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16)
• InChIKey: SFHDVPIEJXCMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-phenylbenzamide
• IUPAC Traditional name: 4-chloro-N-phenylbenzamide
• Synonyms: 4-Chlorobenzanilide; 4-Chloro-N-phenylbenzamide; 4-氯苯 N-苯甲酰苯胺

Database IDs

• CAS Number: 6833-15-4
• MDL Number: MFCD00000620
• PubChem SID: 162231849; 24862293
• PubChem CID: 346669

CALCULATED PROPERTIES

• Acid pKa: 13.754824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6691754
• LogD (pH = 7.4): 3.6691751
• Log P: 3.6691754
• Molar Refractivity: 66.3963 cm^3
• Polarizability: 24.800638 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CONHC6H5