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114996-73-5 | Benzeneacetic acid, 4-(chloromethyl)-α-oxo-
CAS No: 114996-73-5 Catalog No: AG000FIZ MDL No:
Product Description
Catalog Number:
AG000FIZ
Chemical Name:
Benzeneacetic acid, 4-(chloromethyl)-α-oxo-
CAS Number:
114996-73-5
Molecular Formula:
C9H7ClO3
Molecular Weight:
198.6031
IUPAC Name:
2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
InChI:
InChI=1S/C9H7ClO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChI Key:
PTGQUDJBQDECBL-UHFFFAOYSA-N
SMILES:
ClCc1ccc(cc1)C(=O)C(=O)O
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.008g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.602g/mol
Monoisotopic Mass:
198.008g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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