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94-53-1 | Benzo[d][1,3]dioxole-5-carboxylic acid
CAS No: 94-53-1 Catalog No: AG003TT3 MDL No:MFCD00005830
Product Description
Catalog Number:
AG003TT3
Chemical Name:
Benzo[d][1,3]dioxole-5-carboxylic acid
CAS Number:
94-53-1
Molecular Formula:
C8H6O4
Molecular Weight:
166.1308
MDL Number:
MFCD00005830
IUPAC Name:
1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChI Key:
VDVJGIYXDVPQLP-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)OCO2
EC Number:
202-342-8
UNII:
QX3V1NO0KH
NSC Number:
10072
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
166.132g/mol
Monoisotopic Mass:
166.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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