7-Bromobicyclo[4.2.0]octa-1,3,5-triene

HCID 568591

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Basic information

CAS: 21120-91-2
Standard SMILES: BrC1Cc2ccccc21
InChIKey: AYNXHFRDABNHRX-UHFFFAOYSA-N
Molecular formula: C8H7Br
Average molar mass: 183.04 g/mol
Monoisotopic mass: 181.97311232

Names & identifiers

Preferred name: 7-Bromobicyclo[4.2.0]octa-1,3,5-triene
IUPAC: 7-bromobicyclo[4.2.0]octa-1,3,5-triene
English name: 1-Bromobenzocyclobutene
Molecular formula: C8H7Br
Molecular weight: 183.05

Names & synonyms

7-Bromobicyclo[4.2.0]octa-1,3,5-trieneDTXSID903409277-bromobicyclo(4.2.0)octa-1,3,5-trieneRefChem:545928DTXCID40292008980-836-921120-91-21-Bromobenzocyclobutene1-BROMO-BENZOCYCLOBUTANEBicyclo[4.2.0]octa-1,3,5-triene, 7-bromo-MFCD17976891SCHEMBL1170559

Show more names

1-BrBCB1-Bromobenzocyclobutene 95%1-bromo-1,2-dihydrobenzocyclobutene7-bromobicyclo[4.2.0]octa-1(6),2,4-triene7-BroMobicyclo[4.2.0]octa-1,3,5,7-tetraene1-Bromobenzocyclobutene ISO 9001：2015 REACH1-BrBCB 1-Bromobenzocyclobutene

1-bromo-1,2-dihydrocyclobutabenzeneDS-80367-bromo-bicyclo[4.2.0]octa-1,3,5-trienebromo benzocyclobutaneAM200303391-Bromobenzocyclobutene, 95%AC-154AKOS015913183

Database identifiers

CAS: 21120-91-2
PubChem CID: 568591
DTXSID: DTXSID90340927
EC Number: 980-836-9
Nikkaji: J1.095.600E

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 111

Physicochemical properties

Boiling point: 90 °C/10.5 · 90 °C/10.5 mmHg (lit.)
Density: 1.45 g/mL · 1.45 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.59(lit.)
Flash point: 205 °F · 205 °F
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
InChIKey: JQOFZAWKFBCSHK-UHFFFAOYSA-N
SMILES: C12C(C(Br)C1)=CC=CC=2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
HS Code: 2903898090 · 2903898090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2903898090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses1-Bromobenzocyclobutene may be used in the synthesis of following compounds:five-membered zirconacyclesbenzocyclobutenol and benzocyclobutenone2,3-dimethoxyprotoberberinium bromide, via reaction with 3,4-dihydro-6,7-dimethoxyisoquinoline

General Description1-Bromobenzocyclobutene is a useful synthon. It has important applications in organometallic methodology. Reaction between cycloheptatriene, bromoform, potassium carbonate and 18-crown-6 at 140°C yields 1-bromobenzocyclobutene.