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Home > Fluorides > 114436-00-9
114436-00-9 | 3,5-Cyclohexadiene-1,2-diol, 3-(trifluoromethyl)-, (1R,2S)-rel-
CAS No: 114436-00-9 Catalog No: AG000EE9 MDL No:
Product Description
Catalog Number:
AG000EE9
Chemical Name:
3,5-Cyclohexadiene-1,2-diol, 3-(trifluoromethyl)-, (1R,2S)-rel-
CAS Number:
114436-00-9
Molecular Formula:
C7H7F3O2
Molecular Weight:
180.1245
IUPAC Name:
(1R,2S)-3-(trifluoromethyl)cyclohexa-3,5-diene-1,2-diol
InChI:
InChI=1S/C7H7F3O2/c8-7(9,10)4-2-1-3-5(11)6(4)12/h1-3,5-6,11-12H/t5-,6+/m1/s1
InChI Key:
PXZKPGUCDSOHLL-RITPCOANSA-N
SMILES:
O[C@@H]1C=CC=C([C@@H]1O)C(F)(F)F
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
180.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.126g/mol
Monoisotopic Mass:
180.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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