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3967-53-1 | Benzeneacetic acid, α-(hydroxymethyl)-, methyl ester
CAS No: 3967-53-1 Catalog No: AG0038RO MDL No:
Product Description
Catalog Number:
AG0038RO
Chemical Name:
Benzeneacetic acid, α-(hydroxymethyl)-, methyl ester
CAS Number:
3967-53-1
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
IUPAC Name:
methyl 3-hydroxy-2-phenylpropanoate
InChI:
InChI=1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChI Key:
OLEWRQVKIUHEJP-UHFFFAOYSA-N
SMILES:
OCC(c1ccccc1)C(=O)OC
NSC Number:
43874
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Homoepiboxidines: further potent agonists for nicotinic receptors. | Bioorganic & medicinal chemistry 20040102 |
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