4-bromo-1-methyl-2-nitrobenzene

• ChemBase ID: 68183
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(cc(cc1)Br)[N+](=O)[O-])C
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
• InChIKey: KZNXALJXBRSMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-methyl-2-nitrobenzene
• Synonyms: 4-Bromo-2-nitrotoluene; 5-Bromo-2-methylnitrobenzene; 4-Bromo-1-methyl-2-nitrobenzene; 4-Bromo-2-nitrotoluene 98%; 4-Bromo-2-nitrotoluene; 4-溴-2-硝基甲苯

Database IDs

• CAS Number: 60956-26-5
• EC Number: 262-536-3
• MDL Number: MFCD00041243
• Beilstein Number: 2328190
• PubChem SID: 162033915; 24866621
• PubChem CID: 123546

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: 16.914701 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.); 45-48°C; 45-48°C
• Boiling Point: 130 °C/12 mmHg(lit.); 130°C/12mm; 130°C/12mm
• Flash Point: >110°C(230°F)

Safety Information

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

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

Sigma Aldrich - 425230

Packaging
10 g in glass bottle