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20118-38-1 | Benzoic acid, 4-(3-oxo-3-phenyl-1-propen-1-yl)-
CAS No: 20118-38-1 Catalog No: AG002D8Z MDL No:
Product Description
Catalog Number:
AG002D8Z
Chemical Name:
Benzoic acid, 4-(3-oxo-3-phenyl-1-propen-1-yl)-
CAS Number:
20118-38-1
Molecular Formula:
C16H12O3
Molecular Weight:
252.2647
IUPAC Name:
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
InChI:
InChI=1S/C16H12O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H,(H,18,19)
InChI Key:
BFLGEZGYYCQWRT-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C=Cc1ccc(cc1)C(=O)O
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.079g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.269g/mol
Monoisotopic Mass:
252.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| 4-(2-Benzoyl-ethyl)benzoic acid. | Acta crystallographica. Section E, Structure reports online 20080801 |
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