2-bromo-6-chloro-4-nitroaniline

• ChemBase ID: 69530
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: Nc1c(cc(cc1Cl)[N+](=O)[O-])Br
• Canonical SMILES: Clc1cc(cc(c1N)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
• InChIKey: GLUCALKKMFBJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloro-4-nitroaniline
• IUPAC Traditional name: 2-bromo-6-chloro-4-nitroaniline
• Synonyms: 2-Bromo-6-chloro-4-nitroaniline; 2-Chloro-4-nitro-6-bromoaniline; 2-Bromo-6-chloro-4-nitroaniline; 2-溴-6-氯-4-硝基苯胺

Database IDs

• CAS Number: 99-29-6
• EC Number: 202-745-9
• MDL Number: MFCD00014770
• Beilstein Number: 2372771
• PubChem SID: 162035256; 24878736
• PubChem CID: 66832

CALCULATED PROPERTIES

• Acid pKa: 14.867761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.457101
• LogD (pH = 7.4): 2.4571013
• Log P: 2.4571013
• Molar Refractivity: 49.5065 cm^3
• Polarizability: 18.383678 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C; 176-178 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-33-36/38; 36/37/38
• Safety Statements: 26-27-36/37-45; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319-H373; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H2(Cl)(NO2)NH2

DETAILS

Sigma Aldrich - 546860

Packaging
25 g in glass bottle