5-chloro-2-nitroaniline

• ChemBase ID: 67635
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1c(ccc(c1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
• InChIKey: ZCWXYZBQDNFULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitroaniline
• IUPAC Traditional name: 5-chloro-2-nitroaniline
• Synonyms: 5-Chloro-2-nitroaniline; 2-Amino-4-chloro-nitrobenzene; 5-Chloro-2-nitroaniline; 2-硝基-5-氯苯胺; 5-氯-2-硝基苯胺

Database IDs

• CAS Number: 1635-61-6
• EC Number: 216-661-5
• MDL Number: MFCD00007776
• Beilstein Number: 2210201
• PubChem SID: 24856308; 162033370
• PubChem CID: 74218

CALCULATED PROPERTIES

• Acid pKa: 14.41108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383486
• LogD (pH = 7.4): 2.3383486
• Log P: 2.3383486
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.31643 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 124-129(dec.)°C; 125-129 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Very Toxic/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• 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: false; 否
• 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-P301+P310-P304+P340-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2237 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: technical
• Linear Formula: ClC6H3(NO2)NH2

DETAILS

Sigma Aldrich - 269050

Packaging
5, 25 g in glass bottle