2-chloro-4-nitroaniline

• ChemBase ID: 69827
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
• InChIKey: LOCWBQIWHWIRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitroaniline
• IUPAC Traditional name: 2-chloro-4-nitroaniline
• Synonyms: 1-Amino-2-chloro-4-nitrobenzene; 2-Chloro-4-nitroaniline; 2-Chloro-4-nitroaniline; 4-氨基-3-氯硝基苯; 2-氯-4-硝基苯胺

Database IDs

• CAS Number: 121-87-9
• EC Number: 204-502-2
• MDL Number: MFCD00007665
• Beilstein Number: 638657
• PubChem SID: 24846548; 24855320; 162035552
• PubChem CID: 8492

CALCULATED PROPERTIES

• Acid pKa: 17.028788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.688347
• LogD (pH = 7.4): 1.6883487
• Log P: 1.6883488
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.315436 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C; 105-108 °C(lit.); 106-109°C; 107-109°C
• Boiling Point: 320°C dec.
• Flash Point: 193 °C; 193°C(379°F); 379.4 °F
• Auto Ignition Point: 971 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: BX1400000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2237; UN2237
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-51/53; R:22-51/53
• Safety Statements: 22-24-61; S:22-24-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411; H302-H411-H401
• GHS Precautionary statements: P273; P273-P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2237 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%; 98+%; 99%
• Grade: technical
• Linear Formula: ClC6H3(NO2)NH2

DETAILS

MP Biomedicals - 05203807

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101656

Packaging
50 g in glass bottle