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766-76-7 | benzoate
CAS No: 766-76-7 Catalog No: AG005J4S MDL No:
Product Description
Catalog Number:
AG005J4S
Chemical Name:
benzoate
CAS Number:
766-76-7
Molecular Formula:
C7H5O2-
Molecular Weight:
121.1134
IUPAC Name:
benzoate
InChI:
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChI Key:
WPYMKLBDIGXBTP-UHFFFAOYSA-M
SMILES:
[O-]C(=O)c1ccccc1
Properties
Complexity:
98
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
121.029g/mol
Formal Charge:
-1
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
121.115g/mol
Monoisotopic Mass:
121.029g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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