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13949-81-0 | 1,4-Benzenedimethanol, 2,5-dihydroxy-
CAS No: 13949-81-0 Catalog No: AG001B4W MDL No:
Product Description
Catalog Number:
AG001B4W
Chemical Name:
1,4-Benzenedimethanol, 2,5-dihydroxy-
CAS Number:
13949-81-0
Molecular Formula:
C8H10O4
Molecular Weight:
170.1626
IUPAC Name:
2,5-bis(hydroxymethyl)benzene-1,4-diol
InChI:
InChI=1S/C8H10O4/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2,9-12H,3-4H2
InChI Key:
GTJJZOXIKFNHJS-UHFFFAOYSA-N
SMILES:
OCc1cc(O)c(cc1O)CO
Properties
Complexity:
123
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
170.164g/mol
Monoisotopic Mass:
170.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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