2,5-dichloro-4-nitroaniline

• ChemBase ID: 79141
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: [N+](=O)(c1cc(c(cc1Cl)N)Cl)[O-]
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1N)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2
• InChIKey: JBXZCPXEYAEMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-nitroaniline
• IUPAC Traditional name: 2,5-dichloro-4-nitroaniline
• Synonyms: 2,5-Dichloro-4-nitroaniline; 2,5-Dichloro-4-nitroaniline; 2,5-二氯-4-硝基苯胺

Database IDs

• CAS Number: 6627-34-5
• EC Number: 229-591-5
• MDL Number: MFCD00025157
• Beilstein Number: 2211952
• PubChem SID: 162043904; 24874396
• PubChem CID: 23108

CALCULATED PROPERTIES

• Acid pKa: 16.355885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.292393
• LogD (pH = 7.4): 2.2923934
• Log P: 2.2923934
• Molar Refractivity: 46.6885 cm^3
• Polarizability: 17.316278 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C; 154-158 °C(lit.)

Safety Information

• RTECS: BX2950000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 524204

Packaging
10 g in glass bottle