4-benzoyl-2-nitroaniline

• ChemBase ID: 138069
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])N
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])N)c1ccccc1
• InChI: InChI=1S/C13H10N2O3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2
• InChIKey: NGOOFAMQPUEDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-2-nitroaniline
• IUPAC Traditional name: 4-benzoyl-2-nitroaniline
• Synonyms: 4-Amino-3-nitrobenzophenone; 4-氨基-3-硝基二苯甲酮; 4-氨基-3-硝基苯并苯基酮

Database IDs

• CAS Number: 31431-19-3
• EC Number: 250-631-2
• MDL Number: MFCD00007154
• Beilstein Number: 2216543
• PubChem SID: 24852704; 162232327
• PubChem CID: 596970

CALCULATED PROPERTIES

• Acid pKa: 14.605691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1936572
• LogD (pH = 7.4): 3.1936572
• Log P: 3.1936572
• Molar Refractivity: 67.6544 cm^3
• Polarizability: 24.98209 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 140-143 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• 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: 98%; 98+%
• Linear Formula: H2NC6H3(NO2)C(O)C6H5

DETAILS

Sigma Aldrich - 211753

Packaging
25 g in glass bottle