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261951-96-6 | Benzene, 1-bromo-2-methyl-4-(trifluoromethoxy)-
CAS No: 261951-96-6 Catalog No: AG002S67 MDL No:MFCD01631545
Product Description
Catalog Number:
AG002S67
Chemical Name:
Benzene, 1-bromo-2-methyl-4-(trifluoromethoxy)-
CAS Number:
261951-96-6
Molecular Formula:
C8H6BrF3O
Molecular Weight:
255.0318
MDL Number:
MFCD01631545
IUPAC Name:
1-bromo-2-methyl-4-(trifluoromethoxy)benzene
InChI:
InChI=1S/C8H6BrF3O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
InChI Key:
ZKABPUGKDKWJIP-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1C)OC(F)(F)F
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.955g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.034g/mol
Monoisotopic Mass:
253.955g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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