Basic information
- Standard SMILES
C=CCCBr- InChIKey
DMAYBPBPEUFIHJ-UHFFFAOYSA-N- Molecular formula
- C4H7Br
- Average molar mass
- 135 g/mol
- Monoisotopic mass
- 133.97311232
Names & identifiers
- Preferred name
- Homoallyl bromide
- IUPAC
- 4-bromobut-1-ene
- English name
- 4-Bromo-1-butene
- Molecular formula
- C4H7Br
- Molecular weight
- 135
Names & synonyms
4-BROMO-1-BUTENE4-Bromobut-1-ene5162-44-73-Butenyl bromide1-Butene, 4-bromo-1-Bromo-3-buteneHomoallyl bromideQAF6NEE7294-BROMOBUTENE-1EINECS 225-937-4ALLYLCARBINYL BROMIDEDTXSID1063722
Show more names
4-Brombut-1-enhomoallylbromide4-Bromobutene-(1)
RefChem:788449DTXCID70410454-Bromobutene4-bromo-but-1-eneMFCD000002584-bromo-1-buten4-BROMO-1 BUTENE4-bromobuten
Database identifiers
- CAS
5162-44-7- PubChem CID
- 21241
- DTXSID
DTXSID1063722- UNII
- QAF6NEE729
- EC Number
- 225-937-4
- Nikkaji
- J614I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 24.8
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
LogP2.53
Physicochemical properties
- Melting point
- -115.07 °C · -115.07°C (estimate)
- Boiling point
- 98 · 98-100 °C (lit.)
- Density
- 1.33 g/mL · 1.33 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.462(lit.)
- Flash point
- 49 °F · 49 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 0.76 g/l · 0.76g/l
- form
- Liquid
- color
- Clear colorless to light brownish
- Specific Gravity
- 1.33 · 1.330
- Water Solubility
- Miscible with water, benzene, ether and ethanol.
- Sensitive
- Light Sensitive
- BRN
- 1098377 · 1098377
- Stability
- Stable. Incompatible with strong bases, strong oxidizing agents. Highly flammable. Light sensitive.
- InChI
- 1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
- InChIKey
- DMAYBPBPEUFIHJ-UHFFFAOYSA-N
- SMILES
- BrCCC=C
- CAS DataBase Reference
- 5162 · 5162-44-7(CAS DataBase Reference)
- FDA UNII
- 6 NEE729 · QAF6NEE729
- NIST Chemistry Reference
- 1 · 1-Butene, 4-bromo-(5162-44-7)
- EPA Substance Registry System
- 1 · 1-Butene, 4-bromo- (5162-44-7)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H317-H319-H334-H335
- Precautionary statements
- 210 · P210-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,Xi
- Risk Statements
- 11 · 11-36/37-42/43
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8-19
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29033036 · 29033036
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Resp. Sens. 1Skin Sens. 1STOT SE 3
- REACH Registrations
- Inactive
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25534
4-Bromo-1-butene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- F
- 8-19
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29033036
- risk_code
- 11-36/37-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F,Xn,Xi
- safety_code
- 26-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H317-H319-H334-H335
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Resp. Sens. 1Skin Sens. 1STOT SE 3
- Precautionary statements
- P210-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butene, 4-bromo-: ACTIVE
Applications
Uses4-Bromo-1-butene is a brominated alkene used as a reagent in organic synthesis.
Uses4-Bromo-1-butene is used in the preparation of 4-(3-butenyloxy)benzoic acid and largazole. It is also used in double alkylation of lactams followed by Grubbs ring-closing metathesis to yield gymnodimine. Further, it serves as a reagent in the preparation of dienehydrazides.
General DescriptionStereoselective epoxidation of 4-bromo-1-butene was carried out with three alkene-utilizing bacteria: Mycobacterium LI, Mycobacterium E3 and Nocardia IP1.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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