Benzoic acid, 3-(methylsulfonyl)-, methyl ester


Chemical Name: Benzoic acid, 3-(methylsulfonyl)-, methyl ester
CAS Number: 22821-69-8
Product Number: AG003RPV(AGN-PC-0LTGIK)
Synonyms:
MDL No: MFCD11223481
Molecular Formula: C9H10O4S
Molecular Weight: 214.2383

Identification/Properties


Properties
BP:
391 °C at 760 mmHg
Storage:
Room Temperature;
Computed Properties
Molecular Weight:
214.235g/mol
XLogP3:
1.5
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
3
Exact Mass:
214.03g/mol
Monoisotopic Mass:
214.03g/mol
Topological Polar Surface Area:
68.8A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
301
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


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302
Precautionary Statements:
P280-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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