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21111-71-7 | 1,4-Benzenediol, 2,5-dimethyl-, 1-benzoate
CAS No: 21111-71-7 Catalog No: AG002L6H MDL No:
Product Description
Catalog Number:
AG002L6H
Chemical Name:
1,4-Benzenediol, 2,5-dimethyl-, 1-benzoate
CAS Number:
21111-71-7
Molecular Formula:
C15H14O3
Molecular Weight:
242.2699
IUPAC Name:
benzoic acid;2,5-dimethylbenzene-1,4-diol
InChI:
InChI=1S/C8H10O2.C7H6O2/c1-5-3-8(10)6(2)4-7(5)9;8-7(9)6-4-2-1-3-5-6/h3-4,9-10H,1-2H3;1-5H,(H,8,9)
InChI Key:
QTNDNCDZAAZKIX-UHFFFAOYSA-N
SMILES:
Cc1cc(O)c(cc1OC(=O)c1ccccc1)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.105g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
260.289g/mol
Monoisotopic Mass:
260.105g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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