3-chlorobenzamide

• ChemBase ID: 52313
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: C(=O)(c1cc(ccc1)Cl)N
• Canonical SMILES: Clc1cccc(c1)C(=O)N
• InChI: InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: MJTGQALMWUUPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzamide
• IUPAC Traditional name: 3-chlorobenzamide
• Synonyms: 3-Chlorobenzamide; 3-Chlorobenzamide; 3-氯苯甲酰胺

Database IDs

• CAS Number: 618-48-4
• EC Number: 210-554-7
• MDL Number: MFCD00014799
• Beilstein Number: 1859940
• PubChem SID: 162057076
• PubChem CID: 69254

CALCULATED PROPERTIES

• Acid pKa: 14.119566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4279304
• LogD (pH = 7.4): 1.4279308
• Log P: 1.4279308
• Molar Refractivity: 39.9412 cm^3
• Polarizability: 15.054928 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 134-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CV2443774
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98+%