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2360-22-7 molecular structure
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1-methyl-1H-1,3-benzodiazole-2-thiol

ChemBase ID: 61369
Molecular Formular: C8H8N2S
Molecular Mass: 164.22752
Monoisotopic Mass: 164.04081927
SMILES and InChIs

SMILES:
c1(nc2c(n1C)cccc2)S
Canonical SMILES:
Cn1c(S)nc2c1cccc2
InChI:
InChI=1S/C8H8N2S/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
InChIKey:
CDNHLXOFELOEOL-UHFFFAOYSA-N

Cite this record

CBID:61369 http://www.chembase.cn/molecule-61369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,3-benzodiazole-2-thiol
IUPAC Traditional name
1-methyl-1,3-benzodiazole-2-thiol
Synonyms
1-Methyl-1H-benzimidazole-2-thiol
1-Methyl-1H-benzimidazole-2-thiol
1-甲基-1H-苯并咪唑-2-硫醇
CAS Number
2360-22-7
MDL Number
MFCD01788333
PubChem SID
24880657
162027110
PubChem CID
1522244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1522244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.257764  H Acceptors
H Donor LogD (pH = 5.5) 2.2348716 
LogD (pH = 7.4) 2.2061303  Log P 2.2606373 
Molar Refractivity 47.3483 cm3 Polarizability 19.504005 Å3
Polar Surface Area 17.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-197 °C(lit.) 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
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
TSCA Listed
false 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
95% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 572748 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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