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Home > Fluorides > 1805459-12-4
1805459-12-4 | Benzonitrile, 2-(hydroxymethyl)-3-(trifluoromethyl)-
CAS No: 1805459-12-4 Catalog No: AG00222S MDL No:
Product Description
Catalog Number:
AG00222S
Chemical Name:
Benzonitrile, 2-(hydroxymethyl)-3-(trifluoromethyl)-
CAS Number:
1805459-12-4
Molecular Formula:
C9H6F3NO
Molecular Weight:
201.1452
IUPAC Name:
2-(hydroxymethyl)-3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-2-6(4-13)7(8)5-14/h1-3,14H,5H2
InChI Key:
LMKUVDWHJBPBPQ-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1CO)C(F)(F)F
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.04g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.148g/mol
Monoisotopic Mass:
201.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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