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27231-36-3 molecular structure
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5-methyl-1H-1,3-benzodiazole-2-thiol

ChemBase ID: 85649
Molecular Formular: C8H8N2S
Molecular Mass: 164.22752
Monoisotopic Mass: 164.04081927
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)C)S
Canonical SMILES:
Cc1ccc2c(c1)nc([nH]2)S
InChI:
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey:
CWIYBOJLSWJGKV-UHFFFAOYSA-N

Cite this record

CBID:85649 http://www.chembase.cn/molecule-85649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-1,3-benzodiazole-2-thiol
IUPAC Traditional name
5-methyl-1H-1,3-benzodiazole-2-thiol
Synonyms
1,3-Dihydro-5-methyl-2H-benzimidazole-2-thione
5-Methyl-2-benzimidazolethiol
2-Mercapto-5-methylbenzimidazole
2-Mercapto-5-methyl-1H-benzimidazole
5-Methyl-1H-benzimidazole-2-thiol
5-methyl-1H-benzo[d]imidazole-2-thiol
5-methyl-2-benzimidazolethiol
5-甲基-2-巯基苯并咪唑
2-巯基-5-甲基苯并咪唑
CAS Number
27231-36-3
EC Number
248-350-5
MDL Number
MFCD00010617
Beilstein Number
5083
PubChem SID
24858415
162072765
PubChem CID
712373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.288723  H Acceptors
H Donor LogD (pH = 5.5) 2.4652336 
LogD (pH = 7.4) 2.4985192  Log P 2.5503826 
Molar Refractivity 47.4928 cm3 Polarizability 19.504879 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290-293 °C(lit.) expand Show data source
ca 295°C dec. expand Show data source
Partition Coefficient
2.479 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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305243 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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