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3042-00-0 molecular structure
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2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid

ChemBase ID: 11091
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey:
UYNVBLJQBCTRKV-UHFFFAOYSA-N

Cite this record

CBID:11091 http://www.chembase.cn/molecule-11091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid
IUPAC Traditional name
(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid
Synonyms
2-((1H-benzo[d]imidazol-2-yl)thio)acetic acid
2-(1H-benzo[d]imidazol-2-ylthio)acetic acid
(2-Benzimidazolylthio)acetic acid
(1H-Benzoimidazol-2-ylsulfanyl)acetic acid
[1H-Benzimidazol-2-yl)sulphanyl]acetic acid
[(1H-Benzimidazol-2-yl)thio]acetic acid 98%
2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid
(2-苯并咪唑基硫代)乙酸
CAS Number
3042-00-0
MDL Number
MFCD00022673
Beilstein Number
11825
PubChem SID
160974398
PubChem CID
137805

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.69156  H Acceptors
H Donor LogD (pH = 5.5) 0.1771722 
LogD (pH = 7.4) -1.4378769  Log P 1.0241196 
Molar Refractivity 53.4329 cm3 Polarizability 21.903444 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213-215°C expand Show data source
ca 215°C dec. expand Show data source
Hydrophobicity(logP)
1.887 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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