Basic information
- CAS
1521-51-3- Standard SMILES
BrC1C=CCCC1- InChIKey
AJKDUJRRWLQXHM-UHFFFAOYSA-N- Molecular formula
- C6H9Br
- Average molar mass
- 161.04 g/mol
- Monoisotopic mass
- 159.98876239
Names & identifiers
- Preferred name
- 3-Bromocyclohexene
- IUPAC
- 3-bromocyclohexene
- English name
- 3-Bromocyclohexene
- Molecular formula
- C6H9Br
- Molecular weight
- 161.04
Names & synonyms
3-BromocyclohexeneRefChem:499328629-616-31521-51-33-Bromocyclohex-1-eneCyclohexene, 3-bromo-1-Bromo-2-cyclohexene1,2,3,4-Tetrahydrobromobenzene3-bromo-cyclohexene2-Cyclohexenyl bromide3-Bromo-1-cyclohexeneMFCD00013775
Show more names
3-BromocycLTIMTEC-BB SBB0078643-bromocyclohexylene3-Bromocyclohexene,95%
2-Cyclohexen-1-yl bromide108055-90-93-bromo cyclohexene1-bromocyclohex-2-eneSCHEMBL239631SCHEMBL15351618SCHEMBL27994462DTXSID90934426
Database identifiers
- CAS
1521-51-3- PubChem CID
- 137057
- DTXSID
DTXSID90934426- EC Number
- 629-616-3
- Nikkaji
- J123.960K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 76.2
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 131 · 131-134 °C
- Boiling point
- 57 · 57-58 °C/12 mmHg (lit.)
- Density
- 1.4 g/mL · 1.4 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.528(lit.)
- Flash point
- 130 °F · 130 °F
- storage temp.
- -20 °C · -20°C
- form
- Solid
- color
- White to off-white
- Water Solubility
- Not miscible or difficult to mix in water.
- BRN
- 635953 · 635953
- InChI
- InChI=1S/C6H9Br/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
- InChIKey
- AJKDUJRRWLQXHM-UHFFFAOYSA-N
- SMILES
- C1CCCC(Br)C=1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29038900
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
Uses3-Bromocyclohexene was used in the synthesis of N-tert-butoxycarbonyl-O-cyclohexyl-L-tyrosine. It was also used in the synthesis of enantiopure cyclohexitols such as muco-quercitol, D-chiro-inocitol and allo-inocitol.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司
Related reactions
62 records
Compound notes
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