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87976-26-9 | Phthalic Acid-d4
CAS No: 87976-26-9 Catalog No: AG004LMQ MDL No:
Product Description
Catalog Number:
AG004LMQ
Chemical Name:
Phthalic Acid-d4
CAS Number:
87976-26-9
Molecular Formula:
C8H2D4O4
Molecular Weight:
170.1555
IUPAC Name:
3,4,5,6-tetradeuteriophthalic acid
InChI:
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
InChI Key:
XNGIFLGASWRNHJ-RHQRLBAQSA-N
SMILES:
c1([2H])c([2H])c([2H])c(c(c1C(=O)O)C(=O)O)[2H]
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.052g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
4
Molecular Weight:
170.156g/mol
Monoisotopic Mass:
170.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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