4-bromo-2,3-dimethyl-6-nitroaniline

• ChemBase ID: 79042
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: [N+](=O)(c1c(c(c(c(c1)Br)C)C)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1N)C)C
• InChI: InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)7(11(12)13)3-6(4)9/h3H,10H2,1-2H3
• InChIKey: XRYVCCUUPIZPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dimethyl-6-nitroaniline
• IUPAC Traditional name: 4-bromo-2,3-dimethyl-6-nitroaniline
• Synonyms: 2-Amino-5-bromo-3,4-dimethylnitrobenzene; 4-Bromo-2,3-dimethyl-6-nitroaniline; 4-Bromo-6-nitro-2,3-xylidine; 4-Bromo-2,3-dimethyl-6-nitroaniline; 4-溴-2,3-二甲基-6-硝基苯胺

Database IDs

• CAS Number: 108485-13-8
• MDL Number: MFCD00051710
• Beilstein Number: 2645329
• PubChem SID: 162043805
• PubChem CID: 2774619

CALCULATED PROPERTIES

• Acid pKa: 15.113053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.529898
• LogD (pH = 7.4): 3.5298994
• Log P: 3.5298994
• Molar Refractivity: 54.7841 cm^3
• Polarizability: 19.823477 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C; 152-154°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%