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548739-94-2 | 3-Trifluoromethylphenylthioethanol
CAS No: 548739-94-2 Catalog No: AG01EWFD MDL No:MFCD03789198
Product Description
Catalog Number:
AG01EWFD
Chemical Name:
3-Trifluoromethylphenylthioethanol
CAS Number:
548739-94-2
Molecular Formula:
C9H9F3OS
Molecular Weight:
222.2274
MDL Number:
MFCD03789198
IUPAC Name:
2-[3-(trifluoromethyl)phenyl]sulfanylethanol
InChI:
InChI=1S/C9H9F3OS/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6,13H,4-5H2
InChI Key:
UCUJSPOEXJGWEW-UHFFFAOYSA-N
SMILES:
OCCSc1cccc(c1)C(F)(F)F
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.033g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.225g/mol
Monoisotopic Mass:
222.033g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
45.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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