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139478-39-0 | 2-Propanol, 1-[3-(trifluoromethyl)phenoxy]-, methylcarbamate (9CI)
CAS No: 139478-39-0 Catalog No: AG001B33 MDL No:
Product Description
Catalog Number:
AG001B33
Chemical Name:
2-Propanol, 1-[3-(trifluoromethyl)phenoxy]-, methylcarbamate (9CI)
CAS Number:
139478-39-0
Molecular Formula:
C12H14F3NO3
Molecular Weight:
277.2397
IUPAC Name:
methylcarbamic acid;1-[3-(trifluoromethyl)phenoxy]propan-2-ol
InChI:
InChI=1S/C10H11F3O2.C2H5NO2/c1-7(14)6-15-9-4-2-3-8(5-9)10(11,12)13;1-3-2(4)5/h2-5,7,14H,6H2,1H3;3H,1H3,(H,4,5)
InChI Key:
MPYNYUVQEVTVRK-UHFFFAOYSA-N
SMILES:
CNC(=O)OC(COc1cccc(c1)C(F)(F)F)C
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.103g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
295.258g/mol
Monoisotopic Mass:
295.103g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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