4,5-dichloro-2-nitroaniline

• ChemBase ID: 68899
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: Nc1c(cc(c(c1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
• InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-nitroaniline
• IUPAC Traditional name: 4,5-dichloro-2-nitroaniline
• Synonyms: 2-nitro-4,5-dichloroaniline; 2-Amino-4,5-dichloronitrobenzene; 4,5-Dichloro-2-nitroaniline 98%; 4,5-Dichloro-2-nitroaniline; 4,5-Dichloro-2-nitroaniline; 4,5-二氯-2-硝基苯胺

Database IDs

• CAS Number: 6641-64-1
• EC Number: 229-657-3
• MDL Number: MFCD00007770
• PubChem SID: 24894053; 162034629
• PubChem CID: 81149

CALCULATED PROPERTIES

• Acid pKa: 14.965816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9423933
• LogD (pH = 7.4): 2.9423933
• Log P: 2.9423933
• Molar Refractivity: 46.6885 cm^3
• Polarizability: 17.308432 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179 °C(lit.); 177-182°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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, Gloves

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: Cl2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - D68002

Packaging
10 g in poly bottle