1-(bromomethyl)-3-methoxybenzene

• ChemBase ID: 91017
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: BrCc1cc(ccc1)OC
• Canonical SMILES: BrCc1cccc(c1)OC
• InChI: InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
• InChIKey: ZKSOJQDNSNJIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methoxybenzene
• Synonyms: 3-Methoxyphenyl)methyl bromide; 1-(Bromomethyl)-3-methoxybenzene; 3-(Bromomethyl)-1-methoxybenzene; 3-(Bromomethyl)-1-methoxyphenyl; 3-(Bromomethyl)anisole; 3-(Bromomethyl)phenyl Methyl Ether; 3-Methoxy-1-(bromomethyl)benzene; 3-Methoxylbenzyl Bromide; m-(Bromomethyl)anisole; m-Methoxybenzyl Bromide; 3-Methoxybenzyl Bromide; 1-(bromomethyl)-3-methoxybenzene; 1-Bromomethyl-3-methoxybenzene; 3-Methoxybenzyl bromide; 3-(Bromomethyl)anisole,1-(Bromomethyl)-3-methoxybenzene; 3-Methoxybenzyl bromide 98%; 1-溴甲基-3-甲氧基苯; 3-甲氧基溴苄

Database IDs

• CAS Number: 874-98-6
• MDL Number: MFCD00216590
• PubChem SID: 162077721; 24866839
• PubChem CID: 4067207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.588312
• LogD (pH = 7.4): 2.588312
• Log P: 2.588312
• Molar Refractivity: 45.3716 cm^3
• Polarizability: 17.371769 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 152 °C(lit.); 152°C
• Flash Point: >110°C; 113 °C; 235.4 °F
• Density: 1.436; 1.436 g/mL at 25 °C(lit.)
• Refractive Index: 1.575; n20/D 1.575(lit.)
• Hydrophobicity(logP): 2.843

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3OC6H4CH2Br

DETAILS

Sigma Aldrich - 429120

Application
Used in a study of the diastereoselective alkylation of vicinal dianions of chiral succinic acid derivatives.1
Packaging
5, 25 mL in glass bottle

Toronto Research Chemicals - M261075

A benzyl bromide derivative used as a benzyl group rearrangement catalyst.

REFERENCES

• Nagao, Y. et al.: Chem. Pharm. Bull., 36, 509 (1988)