2-chloro-5-nitroaniline

• ChemBase ID: 68883
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1c(ccc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
• InChIKey: KWIXNFOTNVKIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitroaniline
• IUPAC Traditional name: 2-chloro-5-nitroaniline
• Synonyms: 2-Amino-1-chloro-4-nitrobenzene; 2-Chloro-5-nitroaniline; 2-Chloro-5-nitroaniline; 2-Chloro-5-Nitro aniline; 5-硝基-2-氯苯胺; 2-氯-5-硝基苯胺

Database IDs

• CAS Number: 6283-25-6
• EC Number: 228-498-7
• MDL Number: MFCD00007668
• Beilstein Number: 2208878
• PubChem SID: 162034613; 24892808; 24855325
• PubChem CID: 22691

CALCULATED PROPERTIES

• Acid pKa: 18.042574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6883453
• LogD (pH = 7.4): 1.6883487
• Log P: 1.6883488
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.317025 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121°C; 118-120 °C; 118-120 °C(lit.)
• Flash Point: 191°C(375°F)

Safety Information

• Storage Warning: IRRITANT
• RTECS: BX1500000
• 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; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H411; H300-H310-H330-H373-H411-H401
• 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%; 98%
• Grade: purum
• Linear Formula: ClC6H3(NO2)NH2

DETAILS

Sigma Aldrich - C58150

Packaging
100 g in poly bottle
500 g in glass bottle