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149-30-4 molecular structure
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1,3-benzothiazole-2-thiol

ChemBase ID: 104290
Molecular Formular: C7H5NS2
Molecular Mass: 167.2513
Monoisotopic Mass: 166.98634117
SMILES and InChIs

SMILES:
Sc1nc2c(s1)cccc2
Canonical SMILES:
Sc1nc2c(s1)cccc2
InChI:
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey:
YXIWHUQXZSMYRE-UHFFFAOYSA-N

Cite this record

CBID:104290 http://www.chembase.cn/molecule-104290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-2-thiol
IUPAC Traditional name
rokon
Synonyms
2-Mercaptobenzothiazole
MBT
2-Mercapto benzothiazole
2-Benzothiazolethiol
2-MERCAPTOBENZOTHIAZOLE
benzo[d]thiazole-2-thiol
Benzothiazole-2-thiol
2-苯并噻唑硫醇
2-巯基苯并噻唑
CAS Number
149-30-4
118090-09-8
EC Number
205-736-8
MDL Number
MFCD00005781
Beilstein Number
119484
Merck Index
145868
PubChem SID
24882837
24882844
162091028
24896831
24886948
PubChem CID
697993

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4582186  H Acceptors
H Donor LogD (pH = 5.5) 2.8863287 
LogD (pH = 7.4) 2.6320386  Log P 2.890929 
Molar Refractivity 44.6118 cm3 Polarizability 18.701284 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in alkali and alkali carbonate solutions expand Show data source
Apperance
slightly yellow powder expand Show data source
Melting Point
177-181 °C(lit.) expand Show data source
178-181 °C expand Show data source
178-182°C expand Show data source
179-182 °C expand Show data source
180°C expand Show data source
180.2 - 181.7 °C expand Show data source
Boiling Point
> 260 °C at 1013 hPa with decomposition expand Show data source
> 260°C expand Show data source
Flash Point
200 °C expand Show data source
243 °C expand Show data source
243°C(469°F) expand Show data source
392 °F expand Show data source
469.4 °F expand Show data source
ca. 252 °C (open cup) expand Show data source
Density
1.42 g/cm3 at 20 °C expand Show data source
1.420 expand Show data source
Vapor Pressure
3E-6 hPa at 25 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
DL6475000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
43-50/53 expand Show data source
R:43-50/53 expand Show data source
Safety Statements
24-37-60-61 expand Show data source
S:24-37-60-61 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H410 expand Show data source
H400-H410-H302-H317 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P301+P312-P501A expand Show data source
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥90% (T) expand Show data source
≥99.0% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
in accordance for UV test expand Show data source
Ignition Residue
≤0.05% expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Quality
for the determination of Ag, Au, Bi, Cd, Hg, Ir, Pt, Tl expand Show data source
Analyte suitability
peptides expand Show data source
polymers expand Show data source
proteins expand Show data source
Empirical Formula (Hill Notation)
C7H5NS2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214996 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155351 external link
Purity: 98% Yellow powder.
Sigma Aldrich - 63730 external link
Packaging
250 g in poly bottle
Sigma Aldrich - M3302 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 76154 external link
Other Notes
Matrix for matrix-assisted laser desorption ionization MS1
Sigma Aldrich - 63720 external link
General description
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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