4-chloro-3-nitroaniline

• ChemBase ID: 89835
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
• InChIKey: FOHHWGVAOVDVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitroaniline
• IUPAC Traditional name: benzenamine, 4-chloro-3-nitro-
• Synonyms: 4-Amino-1-chloro-2-nitrobenzene; 4-Chloro-3-nitroaniline; 4-Chloro-3-nitroaniline; 4-氯-3-硝基苯胺; 3-硝基-4-氯苯胺; 4-氯-3-硝基苯胺

Database IDs

• CAS Number: 635-22-3
• EC Number: 211-231-3
• MDL Number: MFCD00007844
• Beilstein Number: 1309394
• PubChem SID: 24892810; 24855338; 162076690
• PubChem CID: 12477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6883209
• LogD (pH = 7.4): 1.6883484
• Log P: 1.6883488
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.331476 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C; 99-101 °C(lit.); 99-101°C; 99-102 °C

Safety Information

• Storage Warning: Very Toxic
• RTECS: BX1750000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2237; UN2237
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 26/27/28-33-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H411
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P264-P273-P280-P284-P302 + P350; P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A
• RID/ADR: UN 2237 6.1/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: technical
• Linear Formula: ClC6H3(NO2)NH2

DETAILS

Sigma Aldrich - C58215

Packaging
5, 100 g in glass bottle