4-(bromomethyl)-2-methyl-1-nitrobenzene

• ChemBase ID: 152959
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: Cc1cc(ccc1[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,5H2,1H3
• InChIKey: WOUWGCLQOJPWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-(bromomethyl)-2-methyl-1-nitrobenzene
• Synonyms: 3-Methyl-4-nitrobenzyl bromide; 3-甲基-4-硝基溴苄

Database IDs

• CAS Number: 141281-38-1
• MDL Number: MFCD04039920
• PubChem SID: 162247100; 24880640
• PubChem CID: 4445978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1993887
• LogD (pH = 7.4): 3.1993887
• Log P: 3.1993887
• Molar Refractivity: 51.2743 cm^3
• Polarizability: 18.622475 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(NO2)CH2Br

DETAILS

Sigma Aldrich - 572446

Packaging
25, 100 g in glass bottle