N-(2-chloro-5-methylphenyl)benzamide

• ChemBase ID: 145726
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: Cc1ccc(c(c1)NC(=O)c1ccccc1)Cl
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ccccc1)Cl
• InChI: InChI=1S/C14H12ClNO/c1-10-7-8-12(15)13(9-10)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
• InChIKey: GMBRRDISFVFICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-methylphenyl)benzamide
• IUPAC Traditional name: N-(2-chloro-5-methylphenyl)benzamide
• Synonyms: 2′-Chloro-5′-methylbenzanilide

Database IDs

• CAS Number: 10286-87-0
• MDL Number: MFCD00009928
• PubChem SID: 24856559; 162239929
• PubChem CID: 571118

CALCULATED PROPERTIES

• Acid pKa: 11.103335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1825957
• LogD (pH = 7.4): 4.182515
• Log P: 4.1825967
• Molar Refractivity: 71.4375 cm^3
• Polarizability: 26.570509 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5CONHC6H3(Cl)CH3

DETAILS

Sigma Aldrich - 274038

Packaging
5 g in glass bottle