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165323-33-1 | Benzoic acid, 4-(3-oxo-1-propen-1-yl)-
CAS No: 165323-33-1 Catalog No: AG001W2U MDL No:
Product Description
Catalog Number:
AG001W2U
Chemical Name:
Benzoic acid, 4-(3-oxo-1-propen-1-yl)-
CAS Number:
165323-33-1
Molecular Formula:
C10H8O3
Molecular Weight:
176.1687
IUPAC Name:
4-(3-oxoprop-1-enyl)benzoic acid
InChI:
InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H,(H,12,13)
InChI Key:
PEXPBDBAVCPBNP-UHFFFAOYSA-N
SMILES:
O=CC=Cc1ccc(cc1)C(=O)O
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.047g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.171g/mol
Monoisotopic Mass:
176.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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