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139948-98-4 | 1,2,3-Propanetriol, benzoate
CAS No: 139948-98-4 Catalog No: AG001BTR MDL No:
Product Description
Catalog Number:
AG001BTR
Chemical Name:
1,2,3-Propanetriol, benzoate
CAS Number:
139948-98-4
Molecular Formula:
C10H14O5
Molecular Weight:
214.2152
IUPAC Name:
benzoic acid;propane-1,2,3-triol
InChI:
InChI=1S/C7H6O2.C3H8O3/c8-7(9)6-4-2-1-3-5-6;4-1-3(6)2-5/h1-5H,(H,8,9);3-6H,1-2H2
InChI Key:
GJHLWNOWQBUDJX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.OCC(CO)O
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.084g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
214.217g/mol
Monoisotopic Mass:
214.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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