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o-Bromo(trifluoromethoxy)benzene(CAS No. 64115-88-4)

o-Bromo(trifluoromethoxy)benzene C7H4BrF3O (cas 64115-88-4) Molecular Structure

64115-88-4 Structure

Identification and Related Records

【Name】
o-Bromo(trifluoromethoxy)benzene
【Iupac name】
1-bromo-2-(trifluoromethoxy)benzene
【CAS Registry number】
64115-88-4
【Synonyms】
2-(Trifluoromethoxy)-1-bromobenzene
2-Bromo(trifluoromethoxy)benzene
2-Bromophenyl trifluoromethyl ether
【Molecular Formula】
C7H4BrF3O (Products with the same molecular formula)
【Molecular Weight】
241.01
【Inchi】
InChI=1/C7H4BrF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
【Canonical SMILES】
C1=CC=C(C(=C1)OC(F)(F)F)Br
【MOL File】
64115-88-4.mol

Chemical and Physical Properties

【Appearance】
liquid
【Density】
1.62
【Boiling Point】
158-160℃
【Refractive Index】
1.464
【Flash Point】
140?
【Computed Properties】
Molecular Weight:241.00527 [g/mol]
Molecular Formula:C7H4BrF3O
XLogP3:4.1
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:239.939762
MonoIsotopic Mass:239.939762
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Formal Charge:0
Complexity:148
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
3
【Hazard Note】

Irritant

【PackingGroup 】
III
【Transport】
UN1993

Supplier Location

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Diamond member Hangzhou Dayangchem Co., Ltd.
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