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1074-36-8 molecular structure
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4-sulfanylbenzoic acid

ChemBase ID: 85198
Molecular Formular: C7H6O2S
Molecular Mass: 154.18634
Monoisotopic Mass: 154.00885043
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)S)O
Canonical SMILES:
OC(=O)c1ccc(cc1)S
InChI:
InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
InChIKey:
LMJXSOYPAOSIPZ-UHFFFAOYSA-N

Cite this record

CBID:85198 http://www.chembase.cn/molecule-85198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-sulfanylbenzoic acid
IUPAC Traditional name
2-mercaptobenzoic acid
Synonyms
NSC 32022
p-Carboxybenzenethiol
4-Carboxythiophenol
4-Mercaptobenzoic Acid
4-Mercaptobenzoic Acid, Technical Grade
4-Mercaptobenzoic acid
4-Thiobenzoic acid 97%
4-Mercaptobenzoic acid
4-巯基苯甲酸
CAS Number
1074-36-8
MDL Number
MFCD00016617
PubChem SID
162072314
24884591
PubChem CID
95738

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.117214  H Acceptors
H Donor LogD (pH = 5.5) 0.26376447 
LogD (pH = 7.4) -2.1741097  Log P 1.7240359 
Molar Refractivity 41.324 cm3 Polarizability 15.70063 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)
Solubility
Dichloromethane expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Cream Colour Crystalline Solid expand Show data source
Yellow Crystalline Solid expand Show data source
Melting Point
215-224 °C(lit.) expand Show data source
216-219°C expand Show data source
223 - 225°C expand Show data source
Hydrophobicity(logP)
2.438 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Irritant expand Show data source
Store Under Argon; Air and Temperature Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
99% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HSC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662534 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 706329 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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  • •  J. Org. Chem., 2835 (1962)
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PATENTS

PATENTS

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INTERNET

INTERNET

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