1-Bromo-3-(trifluoromethoxy)benzene

HCID 519964
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
2252-44-0
Standard SMILES
FC(F)(F)Oc1cccc(Br)c1
InChIKey
WVUDHWBCPSXAFN-UHFFFAOYSA-N
Molecular formula
C7H4BrF3O
Average molar mass
241 g/mol
Monoisotopic mass
239.93976151

Names & identifiers

Preferred name
1-Bromo-3-(trifluoromethoxy)benzene
IUPAC
1-bromo-3-(trifluoromethoxy)benzene
English name
3-(Trifluoromethoxy)bromobenzene
Molecular formula
C7H4BrF3O
Molecular weight
241.01

Names & synonyms

1-Bromo-3-(trifluoromethoxy)benzene2252-44-0BENZENE, 1-BROMO-3-(TRIFLUOROMETHOXY)-DTXSID90334205RefChem:430433DTXCID60285295670-520-6918-588-03-(Trifluoromethoxy)bromobenzeneMFCD000409433-bromo-1-(trifluoromethoxy)benzene1-Bromo-3-trifluoromethoxy-benzene
Show more names
1-Bromo-3-(trifLBUTTPARK 91\57-27uoromethoxy)benzene3-(trifluoromrthoxy)bromobenzeneM-BROMO(TRIFLUOROMETHOXY)BENZENE3-BROMO(TRIFLUOROMETHOXY)BENZENE3-(TRILFUOROMETHOXY)BROMOBENZENE
Anisole, m-bromo-.alpha..alpha..alpha.-trifluoro-3-bromo-(trifluoromethoxy)benzenem-bromotrifluoromethoxybenzene3-bromotrifluoromethoxybenzene3-TrifluoromethoxybromobenzeneSCHEMBL278324SCHEMBL455599SCHEMBL456928

Database identifiers

CAS
2252-44-0
PubChem CID
519964
DTXSID
DTXSID90334205
EC Number
670-520-6、918-588-0
Nikkaji
J1.641.457C

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
9.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point
156 · 156-158 °C
Density
1.62 g/mL · 1.62 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.462(lit.)
Flash point
145 °F · 145 °F
storage temp.
Sealed in dry,Room Temperature
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (12.5%)

Acute Tox. 4 (100%)

Safety data

PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
3
hs_code
29049090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses1-Bromo-3-(trifluoromethoxy)benzene may be used in the preparation of 1,2-dehydro-3-(trifluoromethoxy)benzene. It may be used in the synthesis of new electronically deficient atropisomeric diphosphine ligand (S)-CF3O-BiPhep [2,2′-bis(diphenylphosphino)-6,6′-ditrifluoromethoxy-1,1′-biphenyl].

General Description1-Bromo-3-(trifluoromethoxy)benzene undergoes Diels-Alder reaction with lithium diisopropylamide (LDA) in THF and furan, to yield the corresponding 1,4-dihydro-1,4-epoxy-5- or 6-(trifluoromethoxy)naphthalenes.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

23 records
New reaction record

Compound notes

Loading…