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13893-90-8 | 1-Propen-2-ol, 2-benzoate
CAS No: 13893-90-8 Catalog No: AG0019VD MDL No:
Product Description
Catalog Number:
AG0019VD
Chemical Name:
1-Propen-2-ol, 2-benzoate
CAS Number:
13893-90-8
Molecular Formula:
C10H10O2
Molecular Weight:
162.1852
IUPAC Name:
benzoic acid;prop-1-en-2-ol
InChI:
InChI=1S/C7H6O2.C3H6O/c8-7(9)6-4-2-1-3-5-6;1-3(2)4/h1-5H,(H,8,9);4H,1H2,2H3
InChI Key:
PTHILFUEWSABBW-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OC(=C)C
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
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:
2
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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