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89730-30-3 | Benzoic acid, 2-(3-butenyl)-
CAS No: 89730-30-3 Catalog No: AG00428U MDL No:MFCD02259910
Product Description
Catalog Number:
AG00428U
Chemical Name:
Benzoic acid, 2-(3-butenyl)-
CAS Number:
89730-30-3
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
MDL Number:
MFCD02259910
IUPAC Name:
2-but-3-enylbenzoic acid
InChI:
InChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2,4-5,7-8H,1,3,6H2,(H,12,13)
InChI Key:
HJKLHHDCAKYZRX-UHFFFAOYSA-N
SMILES:
C=CCCc1ccccc1C(=O)O
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Evaluation of exo-endo ratios in the halolactonization of omega-unsaturated acids. | The Journal of organic chemistry 20010615 |
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