4-chloro-2,6-dinitroaniline

• ChemBase ID: 148605
• Molecular Formular: C6H4ClN3O4
• Molecular Mass: 217.56666
• Monoisotopic Mass: 216.9890333
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
• InChIKey: CLMQUEQFVUMDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dinitroaniline
• IUPAC Traditional name: 2,6-dinitro-4-chloroaniline
• Synonyms: 4-Chloro-2,6-dinitroaniline; 4-氯-2,6-二硝基苯胺

Database IDs

• CAS Number: 5388-62-5
• EC Number: 226-381-5
• MDL Number: MFCD00075113
• PubChem SID: 24860501; 162242780
• PubChem CID: 21484

CALCULATED PROPERTIES

• Acid pKa: 11.161699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.928332
• LogD (pH = 7.4): 2.9282622
• Log P: 2.9283328
• Molar Refractivity: 50.2126 cm^3
• Polarizability: 17.399612 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• RTECS: BX9250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H2(NO2)2NH2

DETAILS

Sigma Aldrich - 337854

Packaging
1, 5 g in glass bottle