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113496-14-3,MFCD20640418
Catalog No.:AA0008OL
113496-14-3 | 3-(2-Methoxy-2-oxoethyl)benzoic acid
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Technical Information
Catalog Number:
AA0008OL
Chemical Name:
3-(2-Methoxy-2-oxoethyl)benzoic acid
CAS Number:
113496-14-3
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
MDL Number:
MFCD20640418
IUPAC Name:
3-(2-methoxy-2-oxoethyl)benzoic acid
InChI:
InChI=1S/C10H10O4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChI Key:
SGFXNNKRAMZCNF-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cccc(c1)C(=O)O
Properties
Computed Properties
 
Complexity:
224  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

Synonyms
 
3-(2-methoxy-2-oxoethyl)benzoic acid 
113496-14-3 
SCHEMBL479999 
MFCD20640418 
ZINC75595565 
AKOS022644573 
NE35683 
Z2510258244 
Literature
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