2-bromo-6-methyl-4-nitroaniline

• ChemBase ID: 42673
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(cc(c(c(c1)C)N)Br)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(cc(c1N)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
• InChIKey: DCNWQCOXGLGSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methyl-4-nitroaniline
• IUPAC Traditional name: 2-bromo-6-methyl-4-nitroaniline
• Synonyms: 2-Bromo-6-methyl-4-nitroaniline; 2-Bromo-6-methyl-4-nitroaniline; 2-溴-6-甲基-4-硝基苯胺

Database IDs

• CAS Number: 102170-56-9
• MDL Number: MFCD00053089
• PubChem SID: 24884135; 162047436
• PubChem CID: 293073

CALCULATED PROPERTIES

• Acid pKa: 18.16835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.366477
• LogD (pH = 7.4): 2.366478
• Log P: 2.366478
• Molar Refractivity: 50.7471 cm^3
• Polarizability: 18.09602 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C; 180-181°C; 180-184 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Linear Formula: H3CC6H2(NO2)(Br)NH2

DETAILS

Sigma Aldrich - 655937

Packaging
1, 5 g in glass bottle