4-bromo-2-methyl-6-nitroaniline

• ChemBase ID: 42674
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(c(c(cc(c1)Br)C)N)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
• InChIKey: ZXFVKFUXKFPUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-6-nitroaniline
• IUPAC Traditional name: 4-bromo-2-methyl-6-nitroaniline
• Synonyms: 4-Bromo-2-methyl-6-nitroaniline; 4-Bromo-2-methyl-6-nitroaniline; 2-Amino-5-bromo-3-nitrotoluene; 2-Amino-5-bromo-3-methylnitrobenzene; 4-Bromo-6-nitro-o-toulidine; 4-Bromo-6-nitro-o-toluidine; 4-溴-2-甲基-6-硝基苯胺

Database IDs

• CAS Number: 77811-44-0
• MDL Number: MFCD00052919
• Beilstein Number: 3530524
• PubChem SID: 162047437; 24884136
• PubChem CID: 522679

CALCULATED PROPERTIES

• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.9881315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0164773
• LogD (pH = 7.4): 3.016478
• Log P: 3.016478
• Molar Refractivity: 49.7429 cm^3
• Polarizability: 18.094065 Å^3

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 143°C; 143-147 °C; 143-147°C; 145 °C; 145°C
• Hydrophobicity(logP): 3.208

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 36/37; 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 655988

Packaging
1, 5 g in glass bottle