Basic information
- Standard SMILES
CCCCCCCCCCCCCCCCBr- InChIKey
HNTGIJLWHDPAFN-UHFFFAOYSA-N- Molecular formula
- C16H33Br
- Average molar mass
- 305.34 g/mol
- Monoisotopic mass
- 304.17656316
Names & identifiers
- Preferred name
- 1-Bromohexadecane
- IUPAC
- 1-bromohexadecane
- English name
- 1-Bromohexadecane
- Molecular formula
- C16H33Br
- Molecular weight
- 305.34
Names & synonyms
1-BROMOHEXADECANE112-82-3Hexadecyl bromideCetyl bromiden-Hexadecyl bromideHexadecane, 1-bromo-1-Hexadecyl bromiden-Hexadecyl-1-bromideDTXSID204939776GJI7GVAMNSC-4193DTXCID9029356
Show more names
1-BromhexadecanHexadecylbromidPalmitylbromide1-bromo-hexadecan
RefChem:75166204-008-7Hexadecane, bromo-bromohexadecanepalmityl bromideMFCD00000230Cetyl bromide, Hexadecyl bromideEINECS 204-008-7
Database identifiers
- CAS
112-82-3- PubChem CID
- 8213
- DTXSID
DTXSID2049397- ChEMBL
CHEMBL3188886- UNII
- 76GJI7GVAM
- EC Number
- 204-008-7
- Nikkaji
- J378F
Properties
Computed structural properties
- XLogP
- 9.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 14
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
Physical Description
Liquid
Melting point = 18 deg C; [ChemIDplus] Colorless liquid; mp = 16-18 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 16 · 16-18 °C(lit.)
- Boiling point
- 190 °C11 · 190 °C11 mm Hg(lit.)
- Density
- 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
- vapor density
- 10.6 · 10.6 (vs air)
- vapor pressure
- 1 mm · <1 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.4609(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Difficult to mix.
- form
- Liquid After Melting
- Specific Gravity
- 1 · 1.000 (20/4℃)
- color
- Clear amber to brown-black
- Water Solubility
- INSOLUBLE
- BRN
- 773989 · 773989
- Dielectric constant
- 3.71 · 3.71
- Stability
- Stable. Incompatible with strong oxidizing agents. Combustible.
- InChI
- 1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
- InChIKey
- HNTGIJLWHDPAFN-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCBr
- LogP
- 8.54 · 8.54
- CAS DataBase Reference
- 112 · 112-82-3(CAS DataBase Reference)
- FDA UNII
- 76 GJI7GVAM · 76GJI7GVAM
- NIST Chemistry Reference
- 1 · Hexadecane, 1-bromo-(112-82-3)
- EPA Substance Registry System
- 1 · Hexadecane, 1-bromo- (112-82-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 302 · P302+P352
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29033036 · 29033036
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 77 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexadecane, 1-bromo-
Hexadecane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexadecane, 1-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 10-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10277
Hexadecane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Hexadecane.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29033036
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P302+P352
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 550,000 - <1,000,000 lb
Industry UsesCorrosion inhibitor
General Manufacturing Information
Not Known or Reasonably Ascertainable
Hexadecane, 1-bromo-: ACTIVE
Applications
Uses1-Bromohexadecane has been used:in the preparation of soluble carbon nano-onions by covalent functionalization with hexadecyl chainsas extraction solvent in determination of endocrine-disrupting phenols (EDPs) in water samples by ultrasound-assisted emulsification microextraction (MS-USAEME) methodin the preparation of [2-(methacryloyloxy)ethyl]dimethylhexadecylammonium bromide monomer, required for the synthesis of novel methacrylate based adsorbentsin the synthesis of surfactant, N-hexadecyl ethylenediamine triacetic acid (HED3A)
Uses1-Bromohexadecane is used in the preparation of soluble carbon nano-onions by covalent functionalization with hexadecyl chains. It is also used to synthesize [2-(methacryloyloxy)ethyl]dimethylhexadecylammonium bromide monomer, required for the synthesis of novel methacrylate based adsorbents.
Preparation methods
PreparationSynthesis of 1-Bromohexadecane from hexadecanol by bromination: put hexadecanol into the reaction pot and stir, heat, melt and put in red phosphorus. Add bromine drop by drop at 100℃ with sufficient stirring on one side, control 120-130℃, about 6h drop by drop, continue the reaction and drain the hydrogen bromide. Cool to below 50 ℃, add saturated and sodium chloride, stirring and washing, resting stratification, parting off the lower waste stream, then wash with water to neutral, distillation, collect 220-230 ℃ (2kPa) fraction, to obtain 1-bromohexadecane.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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