1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene

• ChemBase ID: 79389
• Molecular Formular: C9H10BrNO4
• Molecular Mass: 276.084
• Monoisotopic Mass: 274.97931981
• SMILES: O(c1cc(c(cc1OC)[N+](=O)[O-])CBr)C
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)CBr
• InChI: InChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
• InChIKey: UEKFEYNZISYRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
• Synonyms: 1-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene; 4,5-Dimethoxy-2-nitrobenzyl bromide 95%; 6-Nitroveratryl bromide; 4,5-Dimethoxy-2-nitrobenzyl bromide; 4,5-Dimethoxy-2-nitrobenzyl bromide; 6-硝基藜芦基溴化物; 4,5-二甲氧基-2-硝基溴苄

Database IDs

• CAS Number: 53413-67-5
• MDL Number: MFCD00192064
• PubChem SID: 24864490; 162044152
• PubChem CID: 3016812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3706248
• LogD (pH = 7.4): 2.3706248
• Log P: 2.3706248
• Molar Refractivity: 59.1595 cm^3
• Polarizability: 22.022633 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.); 131-133°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• 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: O2NC6H2(OCH3)2CH2Br

DETAILS

Sigma Aldrich - 392855

Packaging
1, 5 g in glass bottle