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1000513-69-8 | Benzeneacetonitrile, 2-methyl-5-(trifluoromethyl)-
CAS No: 1000513-69-8 Catalog No: AG0000P9 MDL No:MFCD09832285
Product Description
Catalog Number:
AG0000P9
Chemical Name:
Benzeneacetonitrile, 2-methyl-5-(trifluoromethyl)-
CAS Number:
1000513-69-8
Molecular Formula:
C10H8F3N
Molecular Weight:
199.1724
MDL Number:
MFCD09832285
IUPAC Name:
2-[2-methyl-5-(trifluoromethyl)phenyl]acetonitrile
InChI:
InChI=1S/C10H8F3N/c1-7-2-3-9(10(11,12)13)6-8(7)4-5-14/h2-3,6H,4H2,1H3
InChI Key:
NRPRLJRWRDKPDB-UHFFFAOYSA-N
SMILES:
N#CCc1cc(ccc1C)C(F)(F)F
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.061g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.176g/mol
Monoisotopic Mass:
199.061g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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