1-(bromomethyl)-3,5-dimethoxybenzene

• ChemBase ID: 75374
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: BrCc1cc(cc(c1)OC)OC
• Canonical SMILES: BrCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
• InChIKey: BTHIGJGJAPYFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-3,5-dimethoxybenzene
• Synonyms: 1-(Bromomethyl)-3,5-dimethoxybenzene; 5-(Bromomethyl)resorcinol dimethyl ether; alpha-Bromo-3,5-dimethoxytoluene; 3,5-Dimethoxybenzyl bromide; 3,5-Dimethoxybenzyl bromide; 3,5-二甲氧基溴苄

Database IDs

• CAS Number: 877-88-3
• MDL Number: MFCD01321368
• PubChem SID: 162040292; 24871701
• PubChem CID: 1274490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4306407
• LogD (pH = 7.4): 2.4306407
• Log P: 2.4306407
• Molar Refractivity: 51.8348 cm^3
• Polarizability: 19.932653 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70 °C(lit.); 69-70°C

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: (CH3O)2C6H3CH2Br

DETAILS

Sigma Aldrich - 480622

Packaging
5 g in glass bottle