2-chloro-4,6-dinitroaniline

• ChemBase ID: 53489
• Molecular Formular: C6H4ClN3O4
• Molecular Mass: 217.56666
• Monoisotopic Mass: 216.9890333
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)Cl)N
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
• InChIKey: LHRIICYSGQGXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dinitroaniline
• IUPAC Traditional name: 2-chloro-4,6-dinitroaniline
• Synonyms: (2-Chloro-4,6-dinitrophenyl)amine; 6-Chloro-2,4-dinitroaniline; 2-Chloro-4,6-dinitroaniline; 6-氯-2,4-二硝基苯胺; 2-氯-4,6-二硝基苯胺

Database IDs

• CAS Number: 3531-19-9
• EC Number: 222-564-9
• MDL Number: MFCD00007147
• PubChem SID: 162058252; 24853495
• PubChem CID: 19052

CALCULATED PROPERTIES

• Acid pKa: 11.71744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2783327
• LogD (pH = 7.4): 2.2783132
• Log P: 2.278333
• Molar Refractivity: 48.2042 cm^3
• Polarizability: 17.411263 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C; 157-159 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: BX1226000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); X
• UN Number: 2811; UN2237
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22-33-36/38-51/53; 26/27/28-33-51/53
• Safety Statements: 26-28-36/37-61; 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; H311-H302-H315-H319-H373-H411
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: ClC6H2(NO2)2NH2

DETAILS

Sigma Aldrich - 225428

Packaging
100 g in glass bottle