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745783-91-9 | Benzeneacetaldehyde, a-oxo-2-(trifluoromethyl)-,hydrate (1:1)
CAS No: 745783-91-9 Catalog No: AG005W4R MDL No:MFCD08533288
Product Description
Catalog Number:
AG005W4R
Chemical Name:
Benzeneacetaldehyde, a-oxo-2-(trifluoromethyl)-,hydrate (1:1)
CAS Number:
745783-91-9
Molecular Formula:
C9H7F3O3
Molecular Weight:
220.1453
MDL Number:
MFCD08533288
IUPAC Name:
2-oxo-2-[2-(trifluoromethyl)phenyl]acetaldehyde;hydrate
InChI:
InChI=1S/C9H5F3O2.H2O/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13;/h1-5H;1H2
InChI Key:
HBDWKZYNXMESGA-UHFFFAOYSA-N
SMILES:
O=CC(=O)c1ccccc1C(F)(F)F.O
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.035g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.147g/mol
Monoisotopic Mass:
220.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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