N-(2-chloro-5-methyl-4-nitrophenyl)benzamide

• ChemBase ID: 158648
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: Cc1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c1ccccc1
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H11ClN2O3/c1-9-7-12(11(15)8-13(9)17(19)20)16-14(18)10-5-3-2-4-6-10/h2-8H,1H3,(H,16,18)
• InChIKey: FSQMLSBGODTGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-methyl-4-nitrophenyl)benzamide
• IUPAC Traditional name: N-(2-chloro-5-methyl-4-nitrophenyl)benzamide
• Synonyms: 2′-Chloro-5′-methyl-4′-nitrobenzanilide

Database IDs

• CAS Number: 206986-83-6
• MDL Number: MFCD00010132
• PubChem SID: 24856560; 162252784
• PubChem CID: 4232366

CALCULATED PROPERTIES

• Acid pKa: 9.846635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1225624
• LogD (pH = 7.4): 4.121108
• Log P: 4.122581
• Molar Refractivity: 78.7622 cm^3
• Polarizability: 28.48636 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 °C (dec.)(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: 80%
• Grade: technical grade
• Linear Formula: C6H5CONHC6H2(Cl)(CH3)NO2

DETAILS

Sigma Aldrich - 274046

Packaging
25 g in glass bottle