Basic information
- Standard SMILES
CCCCCCCCCCCCCCCCCCBr- InChIKey
WSULSMOGMLRGKU-UHFFFAOYSA-N- Molecular formula
- C18H37Br
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 332.20786328
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
Show more names
Database identifiers
- CAS
112-89-0- PubChem CID
- 8218
- DTXSID
DTXSID8059423- UNII
- Z7M35JLL5U
- EC Number
- 204-013-4
- Nikkaji
- J379D
Properties
Computed structural properties
- 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
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
- Water Solubility
- insoluble
- BRN
- 774145 · 774145
- Dielectric constant
- 3.5 · 3.5(30.0℃)
- InChI
- 1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
- InChIKey
- WSULSMOGMLRGKU-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCBr
- CAS DataBase Reference
- 112 · 112-89-0(CAS DataBase Reference)
- FDA UNII
- 7 M35JLL5U · Z7M35JLL5U
- NIST Chemistry Reference
- 1 · Octadecane, 1-bromo-(112-89-0)
- EPA Substance Registry System
- 1 · Octadecane, 1-bromo- (112-89-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 304 · H304
- Precautionary statements
- 301 · P301+P310-P331-P405-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29033036 · 29033036
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Asp. Tox. 1
- REACH Registrations
- Active
Safety & regulation
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
Status: Active Update: 11-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20869
Octadecane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
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
- H304
- REACH Registrations
- Active
- Hazard Classifications
- Asp. Tox. 1
- Precautionary statements
- P301+P310-P331-P405-P501
Chemistry & industry
Uses & manufacturing
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
Suppliers50 total
Related reactions
Linked notes
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