Bromozinc(1+);ethylbenzene
Basic information
- CAS
308796-14-7- Standard SMILES
[CH2-]Cc1ccccc1.[Zn+][Br]- InChIKey
YHVLYRZWQLDARE-UHFFFAOYSA-M- Molecular formula
- C8H9BrZn
- Average molar mass
- 250.4 g/mol
- Monoisotopic mass
- 247.9179
Overview
See also: Phenethylzinc bromide solution (preferred).
Names & identifiers
- Preferred name
- Bromozinc(1+);ethylbenzene
- IUPAC
- bromozinc(1+);ethylbenzene
- English name
- PHENETHYLZINC BROMIDE
- Molecular formula
- C8H9BrZn
- Molecular weight
- 250.45
Names & synonyms
bromozinc(1+);ethylbenzeneBromidozinc(1+) 2-phenylethan-1-idePHENETHYLZINC BROMIDE2-Phenylethylzinc bromidephenethylzinc bromide solutionPhenethylzinc bromide, 0.50 M in THFPHENETHYLZINC BROMIDE, 0.5M SOLUTION INPhenethylzinc bromide solution 0.5 in THFPhenethylzinc bromide solution 0.5 M in THFPhenethylzinc bromide, 0.50 M in THF - [P73292]2-Phenylethylzinc bromide, Packaged under Argon in resealable ChemSeal? bottles2-Phenylethylzinc bromide, 0.5M in THF, packaged under Argon in resealable ChemSeal&trade
Database identifiers
- CAS
308796-14-7- PubChem CID
- 6096567
- DTXSID
DTXSID70410536
Properties
Computed structural properties
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 53.1
Physicochemical properties
- Boiling point
- 65 °C · 65 °C
- Density
- 0.965 g/mL · 0.965 g/mL at 25 °C
- Flash point
- 1 °F · 1 °F
- storage temp.
- 2 · 2-8°C
- Water Solubility
- Reacts with water.
- Sensitive
- Air Sensitive
- InChI
- 1S/C8H9.BrH.Zn/c1-2-8-6-4-3-5-7-8;;/h3-7H,1-2H2;1H;/q;;+1/p-1
- InChIKey
- SEXSOTWHLBYVNF-UHFFFAOYSA-M
- SMILES
- Br[Zn]CCc1ccccc1
- CAS DataBase Reference
- 308796 · 308796-14-7
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS05
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H319-H335-H351-H261-H314-H318-H333
- Precautionary statements
- 210 · P210-P280-P301+P312+P330-P305+P351+P338-P370+P378-P403+P235-P223-P303+P361+P353-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 1
- ridadr
- UN 2056 3/PG 2
- risk_code
- 14-19-22-36/38-40-36/37-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS05
- hazard_code
- F,Xn
- safety_code
- 16-26-33-36-36/37
- hazard_class
- 4.3
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system, Respiratory system
- Hazard statements
- H225-H302-H319-H335-H351-H261-H314-H318-H333
- Hazard Classifications
- Carc. 2Eye Irrit. 2Flam. Liq. 2STOT SE 3
- Precautionary statements
- P210-P280-P301+P312+P330-P305+P351+P338-P370+P378-P403+P235-P223-P303+P361+P353-P405-P501a
Chemistry & industry
Applications
UsesPhenethylzinc bromide can be used as a reagent: In the transition metal-catalyzed Negishi cross-coupling reaction to prepare aryl or heteroaryl derivatives by reacting with organic halides or triflates via carbon-carbon bond formation. To prepare (4-phenyl-1-butyn-1-yl)benzene by reacting with phenylacetylene via palladium-catalyzed cross-coupling reaction. To synthesize benzyl substituted thienopyrimidine derivatives.
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Compound notes
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