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825-99-0,MFCD00156993
Catalog No.:AA003I6F
825-99-0 | 3-(Methylthio)benzoic acid
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Purity
Availability
Price(USD)
Quantity
  
1g
>98.0%(GC)(T)
1 week  
$78.00   $54.00
- +
5g
98%
1 week  
$200.00   $140.00
- +
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Technical Information
Catalog Number:
AA003I6F
Chemical Name:
3-(Methylthio)benzoic acid
CAS Number:
825-99-0
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
MDL Number:
MFCD00156993
IUPAC Name:
3-methylsulfanylbenzoic acid
InChI:
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:
PZGADOOBMVLBJE-UHFFFAOYSA-N
SMILES:
CSc1cccc(c1)C(=O)O
NSC Number:
2937
Properties
Computed Properties
 
Complexity:
147  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.025g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
168.21g/mol
Monoisotopic Mass:
168.025g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Synonyms
 
3-(Methylthio)benzoic acid 
825-99-0 
PZGADOOBMVLBJE-UHFFFAOYSA-N 
MFCD00156993 
3-(Methylthio)Benzoic Acid 97% 
3-Carboxythioanisole 
PubChem10679 
ACMC-209ppj 
AC1L58MT 
CHEMBL69340 
SCHEMBL659462 
Benzoic acid,3-(methylthio)- 
3-(methylthio) benzoic acid 
3-(Methylsulphanyl)benzoic acid 
CTK5E9866 
PZGADOOBMVLBJE-UHFFFAOYSA- 
DTXSID60277574 
NSC2937 
3-(Methylsulfanyl)benzoic acid # 
3-(Methylthio)benzoic acid, 97% 
3-(Methylthio)benzoic acid, 98% 
ACT11400 
KS-000016WQ 
3-(Methylsulfanyl)benzoic acid 
NSC-2937 
ZINC1641231 
ANW-37589 
FD7334 
KM2126 
SBB058990 
AKOS005208556 
MCULE-2278487106 
PS-6186 
AC-16447 
Benzoic acid, 3-(methylthio)- 
AK307675 
AN-47717 
I247 
SC-43667 
SY115628 
DB-021727 
DB-031919 
TL8006796 
TR-025814 
FT-0649517 
3-methylsulfanylbenzoic acid 
FT-0659385 
M1853 
ST50826957 
MFCD00156993 (97%) 
825M990 
I01-0614 
J-510899 
W-203877 
I01-18310 
F2182-0138 
Benzoic acid, m-(methylthio)- 
Z2238934618 
InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) 
3- benzoicacid 
3-methylthiobenzoic acid 
C8H8O2S 
CID220329 
2-Methyl-1,3-dioxolane-2-ethanamine 
875-99-0 
3-(Methylthio)BenzoicAcid 
3-Mercaptobenzoic acid S-methyl ether 
3-Methylsulfanyl-benzoic acid 
Literature
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