Basic information
- CAS
874-98-6- Standard SMILES
COc1cccc(CBr)c1- InChIKey
ZKSOJQDNSNJIQW-UHFFFAOYSA-N- Molecular formula
- C8H9BrO
- Average molar mass
- 201.06 g/mol
- Monoisotopic mass
- 199.98367701
Names & identifiers
- Preferred name
- 3-Methoxybenzyl bromide
- IUPAC
- 1-(bromomethyl)-3-methoxybenzene
- English name
- 3-Methoxybenzyl bromide
- Molecular formula
- C8H9BrO
- Molecular weight
- 201.06
Names & synonyms
3-Methoxybenzyl bromide874-98-6DTXSID50398969RefChem:280496DTXCID80349828629-399-51-(bromomethyl)-3-methoxybenzene3-Methoxybenzylbromide3-methoxybenzylbromid1-Bromomethyl-3-methoxybenzeneBenzene, 1-(bromomethyl)-3-methoxy-MFCD00216590
Show more names
3-METHOXYBENZYL BROMM-(BroMoMethyl)anisolem-Methoxybenzylbromide3-(Bromomethyl)anisole-METHOXYBENZYL BROMIDE3-Methoxylbenzyl BroMide3-Methoxybenzyl bromide 98%3-Methoxybenzyl bromide ,98%(3-Methoxyphenyl)bromomethane
1-bromomethyl-3-methoxy-benzene3-(bromomethyl)-1-methoxybenzene3-(bromomethyl)phenyl methyl etherm-Methoxybenzyl bromide1-(bromomethyl)-3-methoxy-benzene3-methoxy benzylbromi3-methoxy benzylbromide3-methoxy-benzylbromide
Database identifiers
- CAS
874-98-6- PubChem CID
- 4067207
- DTXSID
DTXSID50398969- EC Number
- 629-399-5
- Nikkaji
- J377.998J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 95.3
Physicochemical properties
- Boiling point
- 152 °C · 152 °C(lit.)
- Density
- 1.436 g/mL · 1.436 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.575(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- soluble in Chloroform
- form
- Liquid
- color
- Clear colorless to light yellow
- InChI
- 1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
- InChIKey
- ZKSOJQDNSNJIQW-UHFFFAOYSA-N
- SMILES
- COc1cccc(CBr)c1
- CAS DataBase Reference
- 874 · 874-98-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29049090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Chemistry & industry
Applications
Uses3-Methoxybenzyl bromide (1-bromomethyl-3-methoxybenzene) may be used in the diastereoselective alkylation of vicinal dianions of chiral succinic acid derivatives. It may be used in the synthesis of the following:6-(3-methoxyphenyl)-hexane-2,4-dioneN-(3-methoxybenzyl)-N-(1-methyl-1-phenylethyl)-amine2-(3-methoxybenzyl)-3-[(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-(3S)-2-thionia-bicyclo [2.2.1]- heptane tetrafluoroborate1-(3-methoxybenzyl)-5-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazole
Uses3-Methoxybenzyl bromide is a benzyl bromide derivative used as a benzyl group rearrangement catalyst.
General Description3-Methoxybenzyl bromide is a benzyl bromide derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
172 records
Compound notes
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