Benzene, (3-bromopropoxy)-
Basic information
- CAS
588-63-6- Standard SMILES
BrCCCOc1ccccc1- InChIKey
NIDWUZTTXGJFNN-UHFFFAOYSA-N- Molecular formula
- C9H11BrO
- Average molar mass
- 215.09 g/mol
- Monoisotopic mass
- 213.99933
Names & identifiers
- Preferred name
- Benzene, (3-bromopropoxy)-
- IUPAC
- 3-bromopropoxybenzene
- English name
- 3-Phenoxypropyl bromide
- Molecular formula
- C9H11BrO
- Molecular weight
- 215.09
Names & synonyms
(3-Bromopropoxy)benzene3-Phenoxypropyl bromide588-63-63-Bromopropyl phenyl etherBenzene, (3-bromopropoxy)-1-Bromo-3-phenoxypropaneEther, 3-bromopropyl phenylgamma-Phenoxypropyl bromideNSC 2641EINECS 209-623-4AI3-11213DTXSID1060425
Show more names
1-Bromo3-Phenoxypropyl3-Phenoxypropyl brom3-PHENOXYBROMOPROPANE1-bromopropoxybenzene3-Phenoxyethylbromide(3-bromopropoxy)-benzen2-phenoxypropyi bromide3-BROMOISOPROPOXYBENZENE
RefChem:562117DTXCID3042479209-623-43-bromopropoxybenzeneMFCD000002563-bromo-1-phenoxypropanephenoxypropyl bromide3-Phenoxylpropyl Bromide
Database identifiers
- CAS
588-63-6- PubChem CID
- 68522
- DTXSID
DTXSID1060425- UNII
- E6NVH6VQ3D
- EC Number
- 209-623-4
- Nikkaji
- J4.354K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 89.6
Physicochemical properties
- Melting point
- 10 · 10-11 °C (lit.)
- Boiling point
- 130 · 130-134 °C/14 mmHg (lit.)
- Density
- 1.365 g/mL · 1.365 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.546(lit.)
- Flash point
- 228 °F · 228 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, DMSO (Slightly), Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 1.365 · 1.365
- color
- Clear slightly brown
- BRN
- 508978 · 508978
- InChI
- 1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- InChIKey
- NIDWUZTTXGJFNN-UHFFFAOYSA-N
- SMILES
- BrCCCOc1ccccc1
- LogP
- 3.29 · 3.290 (est)
- CAS DataBase Reference
- 588 · 588-63-6(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 5% (1 of 20) of reports.
Warning
H315 (95%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Peroxide Forming Chemical
3-Bromopropyl phenyl ether
D: Other compounds that may form peroxides
Kelly
Hazard Classes and CategoriesSkin Irrit. 2 (95%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, (3-bromopropoxy)-: INACTIVE
Applications
Uses3-Phenoxypropyl Bromide is a reagent used in the synthesis of damidines in the study of myotonic dystrophy. Also used in thepreparation pf phenoxyalkylbenzimidazoles with antitubercular activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
222 records
Compound notes
Loading…