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113412-21-8 | Benzoic acid, 3-ethenyl-2-hydroxy-5-(1-methylethyl)-
CAS No: 113412-21-8 Catalog No: AG0008HY MDL No:
Product Description
Catalog Number:
AG0008HY
Chemical Name:
Benzoic acid, 3-ethenyl-2-hydroxy-5-(1-methylethyl)-
CAS Number:
113412-21-8
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
3-ethenyl-2-hydroxy-5-propan-2-ylbenzoic acid
InChI:
InChI=1S/C12H14O3/c1-4-8-5-9(7(2)3)6-10(11(8)13)12(14)15/h4-7,13H,1H2,2-3H3,(H,14,15)
InChI Key:
XRJUIKYMQZGIJX-UHFFFAOYSA-N
SMILES:
C=Cc1cc(cc(c1O)C(=O)O)C(C)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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