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121662-14-4 | Benzeneacetic acid, α-(methyl-d3)-4-(2-methylpropyl)- (9CI)
CAS No: 121662-14-4 Catalog No: AG0015JK MDL No:
Product Description
Catalog Number:
AG0015JK
Chemical Name:
Benzeneacetic acid, α-(methyl-d3)-4-(2-methylpropyl)- (9CI)
CAS Number:
121662-14-4
Molecular Formula:
C13H15D3O2
Molecular Weight:
209.2993
IUPAC Name:
3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI:
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3
InChI Key:
HEFNNWSXXWATRW-HPRDVNIFSA-N
SMILES:
CC(Cc1ccc(cc1)C(C([2H])([2H])[2H])C(=O)O)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.15g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
3
Molecular Weight:
209.303g/mol
Monoisotopic Mass:
209.15g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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