1-Bromooctadecane
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Basic information
- CAS
112-89-0- Standard SMILES
CCCCCCCCCCCCCCCCCCBr- InChIKey
WSULSMOGMLRGKU-UHFFFAOYSA-N- Molecular formula
- C18H37Br
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 332.20786
Overview
1-Bromooctadecane has been reported in Vernonanthura patens with data available.
Names & identifiers
- Preferred name
- 1-Bromooctadecane
- IUPAC
- 1-bromooctadecane
- English name
- 1-Bromooctadecane
- Molecular formula
- C18H37Br
- Molecular weight
- 333.39
Names & synonyms
1-BROMOOCTADECANEOctadecyl bromideOctadecane, 1-bromo-nOctadecyl bromideAI3-00994NSC 5542EINECS 204-013-4OCTADECANE,1-BROMODTXSID8059423Octadecane, 1bromoRefChem:75174DTXCID4033265
Show more names
BroMo octadecaneOCLadecyl BroMide1-bromo-octadecan1-Bromooctodecaneoctadecane,1-bromo-1-Bromooctadecane,96%
204-013-4InChI=1/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1HWSULSMOGMLRGKU-UHFFFAOYSA-N112-89-0Stearyl bromiden-Octadecyl bromidebromooctadecane1-bromoctadecane
Database identifiers
- CAS
112-89-0- PubChem CID
- 8218
- DTXSID
DTXSID8059423- UNII
- Z7M35JLL5U
- EC Number
- 204-013-4
- Nikkaji
- J379D
Properties
Computed structural propertiesFilling in
- XLogP
- 10.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 16
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
Vapor Pressure0.00000594 [mmHg]
Physical DescriptionWhite odorless solid; mp = 25-30 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 25 · 25-30 °C(lit.)
- Boiling point
- 214 · 214-216 °C12 mm Hg(lit.)
- Density
- 0.976 g/mL · 0.976 g/mL at 25 °C(lit.)
- refractive index
- 1.462 · 1.462-1.464
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Low Melting Solid
- Specific Gravity
- 0.98 · 0.980 (20/4℃)
- color
- Yellow
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 0.8% (1 of 127) of reports.
Warning
H315 (98.4%): 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 127 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 1-bromooctadecane (EC: 204-013-4)
Octadecane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Lauryl bromide.
Hazard Classes and CategoriesSkin Irrit. 2 (98.4%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29033036
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationOctadecane, 1-bromo-: ACTIVE
Applications
Uses1-Bromooctadecane was used in the synthesis of shortened single-walled carbon nanotubes (s-SWCNTs). It is utilized to prepare octadecane in the presence of sodium borohydride as a catalyst. It is involved as a raw material for the preparation of dimethyldistearylammonium bromide, which is a bentonite modifier.
Preparation methods
Preparation1-Bromooctadecane is synthesized by the reaction of stearyl alcohol with hydrogen bromide. The alcohol is heated to 100°C, dry hydrogen bromide is introduced, and the reaction temperature is maintained at 100-120°C until the solution no longer absorbs hydrogen bromide. The bromide is layered, the organic phase is washed with concentrated sulfuric acid, the bromide after the acid solution is separated and mixed with an equal volume of 90% methanol, washed with ammonia to make the bromide alkaline, then washed with 90% methanol, and anhydrous Dry calcium chloride. Finally, vacuum distillation, collecting 209-211 ℃ (1.33kPa) fraction is 1-bromooctadecane, and the yield is 90%.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
130 records
Compound notes
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