Basic information
- Standard SMILES
CCCCCCCCCCBr- InChIKey
MYMSJFSOOQERIO-UHFFFAOYSA-N- Molecular formula
- C10H21Br
- Average molar mass
- 221.18 g/mol
- Monoisotopic mass
- 220.08266277
Names & identifiers
- Preferred name
- 1-Bromodecane
- IUPAC
- 1-bromodecane
- English name
- 1-Bromodecane
- Molecular formula
- C10H21Br
- Molecular weight
- 221.18
Names & synonyms
1-BROMODECANE112-29-8Decyl bromiden-Decyl bromideDecane, 1-bromo-1-Decyl bromideDTXSID9051581Y2JDF9ZCB6NSC-8780DTXCID3030133RefChem:75157203-955-3
Show more names
1-BromdecanBROMO DECANEI–Bromodecane1-bromo-decan1-DecylbromidBroMine decane10-Bromodecane
DecylbromidebromodecaneC10H21BrMFCD00000221Decane, bromo-1-bromo-decaneNSC 8780EINECS 203-955-3
Database identifiers
- CAS
112-29-8- PubChem CID
- 8173
- DTXSID
DTXSID9051581- ChEMBL
CHEMBL3559832- UNII
- Y2JDF9ZCB6
- EC Number
- 203-955-3
- Nikkaji
- J5.209D
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 8
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 61.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
LogP6.0
Density1.0702 @ 20°C
Boiling Point240.6 °C @760 [mm Hg]
Melting Point-29.2 °C
Vapor Pressure0.04 [mmHg]
Physical Description
Liquid
Clear, light yellow liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -29.6 °C · -29.6 °C
- Boiling point
- 238 °C · 238 °C(lit.)
- Density
- 1.066 g/mL · 1.066 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.456(lit.)
- Flash point
- 202 °F · 202 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 1735227 · 1735227
- Henry's Law Constant
- 1.7 · 1.7×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Dielectric constant
- 4.4 · 4.4(24℃)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
- InChIKey
- MYMSJFSOOQERIO-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCBr
- CAS DataBase Reference
- 112 · 112-29-8(CAS DataBase Reference)
- FDA UNII
- 2 JDF9ZCB6 · Y2JDF9ZCB6
- NIST Chemistry Reference
- 1 · Decane, 1-bromo-(112-29-8)
- EPA Substance Registry System
- 1 · Decane, 1-bromo- (112-29-8)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-24/25
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 6850000 · HD6850000
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- HS Code
- 29033036 · 29033036
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 2000 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (15.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Decane, 1-bromo-
Decane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Decane, 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: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5308
Decane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Aldrich MSDS] See 1-Bromopropane and 2-Bromopentane.
Hazard Classes and CategoriesSkin Irrit. 2 (15.1%)
Safety & protection
Protective Action Criteria (PAC)
13 [mg/m3]
150 [mg/m3]
880 [mg/m3]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 4,200 mg/m3/2hr
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HD6850000
- ridadr
- 2810
- hs_code
- 29033036
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
U.S. Production2022: 70,547 lb
Industry UsesIntermediate
General Manufacturing Information
Miscellaneous Manufacturing
Decane, 1-bromo-: ACTIVE
Applications
Uses1-Bromodecane is used to produce decanal. It is also used in organic synthesis.
Uses1-Bromodecane was used in the synthesis of ferrocene containing hexacatenar metallomesogen.
General Description1-Bromodecane participates in alkylation of pentaerythritol and introduces two lipophilic groups in pentaerythritol. It reacts with 1,2-dimethylimidazole to yield 1-decyl-2,3-dimethylimidazolium bromide.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
214 records
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