5-Bromo-2-fluoro-1,3-dimethylbenzene

HCID 2736298

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Basic information

CAS: 99725-44-7
Standard SMILES: Cc1cc(Br)cc(C)c1F
InChIKey: ZXPHUVHMBKRRJF-UHFFFAOYSA-N
Molecular formula: C8H8BrF
Average molar mass: 203.05 g/mol
Monoisotopic mass: 201.97934058

Names & identifiers

Preferred name: 5-Bromo-2-fluoro-1,3-dimethylbenzene
IUPAC: 5-bromo-2-fluoro-1,3-dimethylbenzene
English name: 5-Bromo-2-fluoro-m-xylene
Molecular formula: C8H8BrF
Molecular weight: 203.05

Names & synonyms

99725-44-75-bromo-2-fluoro-1,3-dimethylbenzeneDTXSID90371256RefChem:533184DTXCID60322290671-133-55-Bromo-2-Fluoro-M-Xylene4-bromo-2,6-dimethylfluorobenzene5-bromo-2-fluoro-1,3-dimethyl-benzeneMFCD01320701Benzene, 5-bromo-2-fluoro-1,3-dimethyl-1-Bromo-4-fluoro-3,5-dimethylbenzene

Show more names

4-Bromo-2,6-dimethylfluorobenzene 99%5-Bromo-2-fluoro-m-xyene5-Bromo-2-fluoro-1,3-xylene5-Bromo-2-fluoro-m-xylene >5-Bromo-2-fluoro-m-xylene

SCHEMBL1144875CS-B08585-bromo-2-fluoro-3-xyleneSY030457TS-00346EN300-999093,5-Dimethyl-4-fluorobromobenzeneAM62516

Database identifiers

CAS: 99725-44-7
PubChem CID: 2736298
DTXSID: DTXSID90371256
EC Number: 671-133-5

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 95 °C · 95 °C
Density: 1 · 1,45 g/cm3
refractive index: 1.527 to · 1.5270 to 1.5320
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
InChI: InChI=1S/C8H8BrF/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
InChIKey: ZXPHUVHMBKRRJF-UHFFFAOYSA-N
SMILES: C1(C)=CC(Br)=CC(C)=C1F
CAS DataBase Reference: 99725 · 99725-44-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2903998090 · 2903998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (12.5%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (12.5%)

Safety data

hs_code: 2903998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-Bromo-2-fluoro-m-xylene is an aromatic halide compound. Its chemical properties are mainly concentrated on the bromine atom on its benzene ring. It can be used to prepare Grignard reagents and aromatic boron compounds. In addition, this substance can undergo cross-coupling reactions with metal-organic reagents under the catalysis of transition metals and can be used to prepare polysubstituted fluorobenzene organic molecules.