1,2-Benzenedicarboxylic acid, monobutyl ester


Chemical Name: 1,2-Benzenedicarboxylic acid, monobutyl ester
CAS Number: 131-70-4
Product Number: AG000VB9(AGN-PC-03DGHI)
Synonyms:
MDL No:
Molecular Formula: C12H13O4-
Molecular Weight: 221.2292

Identification/Properties


Properties
MP:
73 °C
BP:
363.5°C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Solid
Refractive Index:
1.4560 (estimate)
Computed Properties
Molecular Weight:
222.24g/mol
XLogP3:
3.1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
6
Exact Mass:
222.089g/mol
Monoisotopic Mass:
222.089g/mol
Topological Polar Surface Area:
63.6A^2
Heavy Atom Count:
16
Formal Charge:
0
Complexity:
249
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


NMR Spectrum


Other Analytical Data


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