1-(bromomethyl)-3-nitrobenzene

• ChemBase ID: 90257
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: BrCc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: BrCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
• InChIKey: LNWXALCHPJANMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-nitrobenzene
• Synonyms: 1-(Bromomethyl)-3-nitro-benzene; α-Bromo-m-nitro-toluene; 3-(Bromomethyl)-1-nitrobenzene; 3-(Bromomethyl)nitrobenzene; 3-Nitrobenzyl Bromide; m-Nitrobenzyl Bromide; NSC 66499; 3-Nitrobenzylbromide; 1-(bromomethyl)-3-nitrobenzene; alpha-Bromo-3-nitrotoluene; 1-BroMoMethyl-3-nitrobenzene; m-NITROBENZYL BROMIDE; α-Bromo-m-nitrotoluene; 3-Nitrobenzyl bromide; 3-Nitrobenzyl bromide; α-溴-间硝基甲苯; 3-硝基苄溴

Database IDs

• CAS Number: 3958-57-4
• EC Number: 223-557-3
• MDL Number: MFCD00007271
• Beilstein Number: 742795
• PubChem SID: 24853338; 162077091
• PubChem CID: 77568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6859674
• LogD (pH = 7.4): 2.6859674
• Log P: 2.6859674
• Molar Refractivity: 45.2289 cm^3
• Polarizability: 16.891645 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Hot Ethanol
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 51-52°C; 56-59°C; 56-59°C; 58-59 °C(lit.)
• Boiling Point: 153-154°C/7mm; 153-154°C/7mm
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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: ~95%; 95%; 97%; 98%; 98+%
• Linear Formula: C7H6NO2Br

DETAILS

MP Biomedicals - 02155864

(3-Nitrobenzyl bromide; α-Bromo-m-nitrotoluene) Purity: 95%

MP Biomedicals - 05203752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222518

Packaging
5 g in glass bottle