4-chloro-N-(2-nitrophenyl)aniline

• ChemBase ID: 88852
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: N(c1ccc(cc1)Cl)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H
• InChIKey: RCLKXSIRDRWUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-nitrophenyl)aniline; N-(4-chlorophenyl)-2-nitroaniline
• IUPAC Traditional name: 4-chloro-N-(2-nitrophenyl)aniline; N-(4-chlorophenyl)-2-nitroaniline
• Synonyms: 4'-Chloro-2-nitrodiphenylamine 98%; 2-Nitro-4′-chlorodiphenylamine; 2-硝基-4′-氯二苯胺

Database IDs

• CAS Number: 23008-56-2
• EC Number: 245-377-4
• MDL Number: MFCD02683544
• PubChem SID: 24874500; 162075750
• PubChem CID: 89958

CALCULATED PROPERTIES

• Acid pKa: 16.195946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2572002
• LogD (pH = 7.4): 5.2572002
• Log P: 5.2572002
• Molar Refractivity: 66.6737 cm^3
• Polarizability: 24.792692 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 145-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Linear Formula: ClC6H4NHC6H4NO2