Basic information
- Standard SMILES
BrCCCCBr- InChIKey
ULTHEAFYOOPTTB-UHFFFAOYSA-N- Molecular formula
- C4H8Br2
- Average molar mass
- 215.91 g/mol
- Monoisotopic mass
- 213.89927446
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1,4-Dibromobutane
- IUPAC
- 1,4-dibromobutane
- English name
- 1,4-Dibromobutane
- Molecular formula
- C4H8Br2
- Molecular weight
- 215.91
Names & synonyms
1,4-DIBROMOBUTANE110-52-1Tetramethylene dibromideButane, 1,4-dibromo-TetramethylenebromideDTXSID5044364G49PHR6JFUNSC-71435DTXCID3024364RefChem:73211203-775-51,4-Butylene bromide
Show more names
DBB4-DibroMobutane1,4-dibromo-butan1,4-DIBROMOBUTANE pureBrCH2CH2CH2CH2Br1,4-dibrombutaneα,ω-DibromobutaneDibromobutane,98%
1,4-Dibrombutan1,4-dibromo butaneTetramethylene Bromidealpha,omega-Dibromobutane1.4-dibromobutane1,4-dibromo-butaneCCRIS 8917UNII-G49PHR6JFU
Database identifiers
- CAS
110-52-1- PubChem CID
- 8056
- DTXSID
DTXSID5044364- ChEMBL
CHEMBL3185714- UNII
- G49PHR6JFU
- EC Number
- 203-775-5
- Nikkaji
- J372G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 17.5
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -20 °C · -20 °C (lit.)
- Boiling point
- 63 · 63-65 °C/6 mmHg (lit.)
- Density
- 1.808 g/mL · 1.808 g/mL at 25 °C (lit.)
- vapor pressure
- 1.63 hPa · 1.63 hPa (25 °C)
- refractive index
- 20 · n20/D 1.519(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 0.35 g/l · 0.35g/l
- form
- Liquid
- color
- Clear colorless to light yellow-brownish
- Relative density, gas (air=1)
- 1.808 g/cm3 · 1.808 g/cm3 at 25 °C
- Water Solubility
- immiscible
- BRN
- 1071199 · 1071199
- Henry's Law Constant
- 1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Albanese et al. (1987)
- Dielectric constant
- 5.7 · 5.7(20℃)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
- InChIKey
- ULTHEAFYOOPTTB-UHFFFAOYSA-N
- SMILES
- BrCCCCBr
- LogP
- 3.231 at · 3.231 at 25℃
- CAS DataBase Reference
- 110 · 110-52-1(CAS DataBase Reference)
- FDA UNII
- 49 PHR6JFU · G49PHR6JFU
- NIST Chemistry Reference
- 1 · Butane, 1,4-dibromo-(110-52-1)
- EPA Substance Registry System
- 1 · Butane, 1,4-dibromo- (110-52-1)
- 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, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,C
- Risk Statements
- 25 · 25-37/38-41-36/37/38
- Safety Statements
- 26 · 26-39-45-37/39
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 7565000 · EJ7565000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29033036 · 29033036
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
- 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
Danger
H301 (76.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Not Classified
Hazard information
Regulatory Information
Chemical: Butane, 1,4-dibromo-
Status: Active Update: 27-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19884
1,4-Dibromobutane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 300 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Bromobutane and 1-Bromobutane.
Hazard Classes and CategoriesAcute Tox. 3 (76.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EJ7565000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29033036
- risk_code
- 25-37/38-41-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T,Xi,C
- safety_code
- 26-39-45-37/39
- hazard_class
- 6.1(b)
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- 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
General Manufacturing InformationButane, 1,4-dibromo-: ACTIVE
Applications
Uses1,4-Dibromo butane was used to investigate the metabolism of two halopropanes: 1,3-dichloropropane and 2,2-dichloropropane. It was used as reagent during the synthesis of diazadioxa oxovanadium(IV) macrocyclic complexes.
Uses1,4-Dibromobutane is used as an intermediate involved in the synthesis of active pharmaceutical ingredient and other organic compounds. It is also used in the investigation of metabolism of two halopropanes such as 1,3-dichloropropane and 2,2-dichloropropane. Further, it acts as a reagent to prepare diazadioxa oxovanadium(IV) macrocyclic complexes.
General Description1,4-Dibromobutane reaction with atactic poly(2-vinylpyridine) leads to the formation of long-range 3D molecular ordering in polymer chains.
Upstream & downstream products
Upstream raw materials
Downstream products
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