1-bromo-4-methyl-2-nitrobenzene

• ChemBase ID: 6987
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=[N+]([O-])c1c(Br)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: UPBUTKQMDPHQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-methyl-2-nitrobenzene
• Synonyms: 4-Bromo-3-nitrotoluene; 2-Bromo-5-methylnitrobenzene; 4-Bromo-3-nitrotoluene 99%; 4-Bromo-3-nitrotoluene; 1-bromo-4-methyl-2-nitrobenzene; 4-溴-3-硝基甲苯

Database IDs

• CAS Number: 5326-34-1
• EC Number: 226-203-6
• MDL Number: MFCD00024180
• Beilstein Number: 1945925
• PubChem SID: 160970294; 24866594
• PubChem CID: 79224

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: 16.919487 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C; 30-32°C; 31-33 °C(lit.)
• Boiling Point: 151.5-152.5 °C/14 mmHg(lit.); 96°C/1mm; 96°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.578; 1.578 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 3.047

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT; Light Sensitive
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95%; 97%; 98%; 98+%; 99%
• Grade: technical grade
• Linear Formula: CH3C6H3(NO2)Br

DETAILS

Sigma Aldrich - 424870

Packaging
5, 25 mL in glass bottle