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115974-98-6 | Benzoic acid, 3-[(1E)-2-carboxyethenyl]-
CAS No: 115974-98-6 Catalog No: AG000H99 MDL No:
Product Description
Catalog Number:
AG000H99
Chemical Name:
Benzoic acid, 3-[(1E)-2-carboxyethenyl]-
CAS Number:
115974-98-6
Molecular Formula:
C10H8O4
Molecular Weight:
192.1681
IUPAC Name:
3-(2-carboxyethenyl)benzoic acid
InChI:
InChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)(H,13,14)
InChI Key:
KLWPBEWWHJTYDC-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/c1cccc(c1)C(=O)O
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.042g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
192.17g/mol
Monoisotopic Mass:
192.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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