4-chloro-2-nitroaniline

• ChemBase ID: 82219
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)N)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• InChIKey: PBGKNXWGYQPUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitroaniline
• IUPAC Traditional name: 4-chloro-2-nitroaniline
• Synonyms: 4-Chloro-2-nitrobenzenamine; (4-Chloro-2-nitrophenyl)amine; 2-Nitro-4-chloroaniline; p-Chloro-o-nitroaniline; NSC 3546; PCON; PCONA; 4-Chloro-2-nitroaniline; 2-Amino-5-chloronitrobenzene; 1-Amino-4-chloro-2-nitrobenzene; 4-Chloro-2-nitroaniline; 1-氨基-4-氯-2-硝基苯; 4-氯-2-硝基苯胺

Database IDs

• CAS Number: 89-63-4
• EC Number: 201-925-4
• MDL Number: MFCD00007836
• Beilstein Number: 512436
• PubChem SID: 24846549; 24871555; 24855330; 162069338
• PubChem CID: 6979

CALCULATED PROPERTIES

• Acid pKa: 14.873492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383482
• LogD (pH = 7.4): 2.3383486
• Log P: 2.3383486
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.30337 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~115 °C; 114-118°C; 116-117°C; 117-119 °C(lit.); 117-119°C
• Flash Point: 191 °C; 191°C; 191°C(375°F); 375.8 °F
• Auto Ignition Point: 964 °F
• Density: 1.37

Safety Information

• Storage Warning: Very Toxic/Light Sensitive/Keep Cold
• RTECS: BX1575000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• 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; R:22
• Safety Statements: 28-36/37-45-61; S:36/37/39
• 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-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%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H3(NO2)NH2

DETAILS

MP Biomedicals - 05212751

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101664

Packaging
250 g in glass bottle

Toronto Research Chemicals - C369555

A nitro-aromatic amine with mutagenicity and carcinogenicity activity.

REFERENCES

• Radomski, J., et al.: Cancer Res., 40, 3537 (1980)
• Ashby, J., et al.: Mut. Res., 116, 271 (1980)
• Turesky, R., et al.: Chem. Res. Toxicol., 16, 1162 (1980)