2-bromo-1-methyl-4-nitrobenzene

• ChemBase ID: 6986
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1c(cc(c(c1)C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
• InChIKey: XFZFJQHXWJIBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 3-bromo-4-methyl nitrobenzene
• Synonyms: 2-Bromo-4-nitrotoluene; 3-Bromo-4-methylnitrobenzene; 2-Bromo-4-nitrotoluene; 2-溴-4-硝基甲苯

Database IDs

• CAS Number: 7745-93-9
• EC Number: 231-809-9
• MDL Number: MFCD00007195
• Beilstein Number: 1941232
• PubChem SID: 160970293; 24891993
• PubChem CID: 82189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.195404
• LogD (pH = 7.4): 3.195404
• Log P: 3.195404
• Molar Refractivity: 45.0425 cm^3
• Polarizability: 16.914331 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 76-77 °C(lit.); 76-77°C; 77-78°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22; R:25
• Safety Statements: 26-36/37; S:28-36/37/39-45-53
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

MP Biomedicals - 05209724

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B74402

Packaging
25 g in glass bottle