4-bromo-2-nitroaniline

• ChemBase ID: 6975
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N)Br
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• InChIKey: ZCWBZRBJSPWUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 875-51-4
• MDL Number: MFCD00041312
• PubChem SID: 24883888; 160970282
• PubChem CID: 70132

CALCULATED PROPERTIES

• Acid pKa: 14.986746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5030558
• LogD (pH = 7.4): 2.5030568
• Log P: 2.5030568
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.371347 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-113 °C(lit.); 110-114°C; 111 - 112°C; 111-114°C
• Hydrophobicity(logP): 2.759

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT-HARMFUL
• RTECS: BW9370000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O2

DETAILS

Sigma Aldrich - 652555

Packaging
25 g in glass bottle