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116119-01-8 | 1,3-Benzodioxole-5-carboxylic acid, 7-hydroxy-, methyl ester
CAS No: 116119-01-8 Catalog No: AG000BP5 MDL No:MFCD22123663
Product Description
Catalog Number:
AG000BP5
Chemical Name:
1,3-Benzodioxole-5-carboxylic acid, 7-hydroxy-, methyl ester
CAS Number:
116119-01-8
Molecular Formula:
C9H8O5
Molecular Weight:
196.1568
MDL Number:
MFCD22123663
IUPAC Name:
methyl 7-hydroxy-1,3-benzodioxole-5-carboxylate
InChI:
InChI=1S/C9H8O5/c1-12-9(11)5-2-6(10)8-7(3-5)13-4-14-8/h2-3,10H,4H2,1H3
InChI Key:
ZHGPEDRDUUKPCF-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(O)c2c(c1)OCO2
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.037g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.158g/mol
Monoisotopic Mass:
196.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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