2-bromo-5-nitroaniline

• ChemBase ID: 90185
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1c(ccc(c1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
• InChIKey: BAAUCXCLMDAZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitroaniline
• IUPAC Traditional name: benzenamine, 2-bromo-5-nitro-
• Synonyms: 2-Bromo-5-nitroaniline; 3-Amino-4-bromonitrobenzene; 2-Bromo-5-nitroaniline; 2-溴-5-硝基苯胺

Database IDs

• CAS Number: 10403-47-1
• EC Number: 233-874-9
• MDL Number: MFCD00051578
• Beilstein Number: 2803492
• PubChem SID: 24868904; 162077025
• PubChem CID: 82607

CALCULATED PROPERTIES

• Acid pKa: 18.628975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8530507
• LogD (pH = 7.4): 1.8530566
• Log P: 1.8530567
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.3738 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141°C; 139 - 141°C; 139-141 °C(lit.); 139-141°C°C
• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• 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: 95%; 97%; 98%
• Linear Formula: BrC6H3(NO2)NH2

DETAILS

Sigma Aldrich - 454257

Packaging
1, 5 g in glass bottle