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126070-21-1 | Benzoic acid, 4-hydroxy-, ethyl-d5 ester (9CI)
CAS No: 126070-21-1 Catalog No: AG000R3C MDL No:
Product Description
Catalog Number:
AG000R3C
Chemical Name:
Benzoic acid, 4-hydroxy-, ethyl-d5 ester (9CI)
CAS Number:
126070-21-1
Molecular Formula:
C9H5D5O3
Molecular Weight:
171.2047
IUPAC Name:
1,1,2,2,2-pentadeuterioethyl 4-hydroxybenzoate
InChI:
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3/i1D3,2D2
InChI Key:
NUVBSKCKDOMJSU-ZBJDZAJPSA-N
SMILES:
C([2H])(C(OC(=O)c1ccc(cc1)O)([2H])[2H])([2H])[2H]
Properties
Complexity:
148
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
5
Molecular Weight:
171.207g/mol
Monoisotopic Mass:
171.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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