1-bromo-2-(bromomethyl)-4-methoxybenzene

• ChemBase ID: 147608
• Molecular Formular: C8H8Br2O
• Molecular Mass: 279.95652
• Monoisotopic Mass: 277.89418888
• SMILES: COc1ccc(c(c1)CBr)Br
• Canonical SMILES: COc1ccc(c(c1)CBr)Br
• InChI: InChI=1S/C8H8Br2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3
• InChIKey: MURVUTUZSUEIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-4-methoxybenzene
• Synonyms: 2-Bromo-5-methoxybenzyl bromide; 2-溴-5-甲氧基溴苄

Database IDs

• CAS Number: 19614-12-1
• MDL Number: MFCD00078664
• PubChem SID: 162241795; 24879325
• PubChem CID: 3525951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3570645
• LogD (pH = 7.4): 3.3570645
• Log P: 3.3570645
• Molar Refractivity: 52.9944 cm^3
• Polarizability: 20.426569 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °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: BrC6H3(CH2Br)OCH3

DETAILS

Sigma Aldrich - 553387

Packaging
25 g in glass bottle