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825-99-0 molecular structure
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3-(methylsulfanyl)benzoic acid

ChemBase ID: 92590
Molecular Formular: C8H8O2S
Molecular Mass: 168.21292
Monoisotopic Mass: 168.0245005
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)SC)O
Canonical SMILES:
CSc1cccc(c1)C(=O)O
InChI:
InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey:
PZGADOOBMVLBJE-UHFFFAOYSA-N

Cite this record

CBID:92590 http://www.chembase.cn/molecule-92590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylsulfanyl)benzoic acid
IUPAC Traditional name
3-(methylsulfanyl)benzoic acid
Synonyms
3-(Methylsulphanyl)benzoic acid
3-Carboxythioanisole
3-(Methylthio)benzoic acid 98+%
3-(Methylthio)benzoic acid
3-(硫代甲基)苯甲酸
3-(甲硫基)苯甲酸
CAS Number
825-99-0
MDL Number
MFCD00156993
PubChem SID
24880106
162079288
PubChem CID
220329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 220329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9527984  H Acceptors
H Donor LogD (pH = 5.5) 0.70419705 
LogD (pH = 7.4) -0.92646885  Log P 2.2590458 
Molar Refractivity 46.0731 cm3 Polarizability 17.538486 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-130 °C(lit.) expand Show data source
126-130°C expand Show data source
126-130°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3SC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563501 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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