1-Bromo-4-phenylbutane
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Basic information
- CAS
13633-25-5- Standard SMILES
BrCCCCc1ccccc1- InChIKey
XPBQQAHIVODAIC-UHFFFAOYSA-N- Molecular formula
- C10H13Br
- Average molar mass
- 213.11 g/mol
- Monoisotopic mass
- 212.02006252
Names & identifiers
- Preferred name
- 1-Bromo-4-phenylbutane
- IUPAC
- 4-bromobutylbenzene
- English name
- 1-Bromo-4-phenylbutane
- Molecular formula
- C10H13Br
- Molecular weight
- 213.11
Names & synonyms
1-Bromo-4-phenylbutane13633-25-5(4-Bromobutyl)benzene4-Phenylbutyl bromideBenzene, (4-bromobutyl)-4-Phenyl-1-bromobutaneDTXSID10293481RefChem:75139DTXCID20244621671-058-8XPBQQAHIVODAIC-UHFFFAOYSA-N4-bromobutylbenzene
Show more names
1-BROMO-4-PHE1-Bromo-4-phenyLRARECHEM AH CK 00444-Bromo-1-phenyl butaneBenzene,(4-bromobutyl)-1-Phenyl-4-broMo-butane4-PhenylbutylBromide>
MFCD001549881-Bromo-4-phenyl-butane4-phenyl 1-butyl bromideBenzene, (bromobutyl)-4-phenylbutylbromideNSC898164-bromo-butylbenzene4-phenyl-butylbromide
Database identifiers
- CAS
13633-25-5- PubChem CID
- 259668
- DTXSID
DTXSID10293481- EC Number
- 671-058-8
- Nikkaji
- J122.284H
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 84.9
Physicochemical properties
- Melting point
- 52 °C · 52 °C
- Boiling point
- 131 · 131-133°C/12mm
- Density
- 1.214 · 1.214
- refractive index
- 1.538 · 1.5380-1.5420
- Flash point
- 131 · 131-133°C/12mm
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Water Solubility
- Slightly soluble in water.
- BRN
- 2042124 · 2042124
- InChI
- 1S/C10H13Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
- InChIKey
- XPBQQAHIVODAIC-UHFFFAOYSA-N
- SMILES
- BrCCCCc1ccccc1
- CAS DataBase Reference
- 13633 · 13633-25-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
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
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- wgk
- 3
- hs_code
- 29039990
- risk_code
- 36/37/38-53-36/38-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Bromo-4-phenylbutane is used as pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
109 records
Compound notes
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