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7442-07-1 molecular structure
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6-amino-1,3-benzothiazole-2-thiol

ChemBase ID: 77907
Molecular Formular: C7H6N2S2
Molecular Mass: 182.26594
Monoisotopic Mass: 181.9972402
SMILES and InChIs

SMILES:
s1c2c(ccc(c2)N)nc1S
Canonical SMILES:
Nc1ccc2c(c1)sc(n2)S
InChI:
InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKey:
IDPNFKLUBIKHSW-UHFFFAOYSA-N

Cite this record

CBID:77907 http://www.chembase.cn/molecule-77907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1,3-benzothiazole-2-thiol
IUPAC Traditional name
6-amino-1,3-benzothiazole-2-thiol
Synonyms
6-Amino-2-benzothiazolethiol
6-Amino-2-mercaptobenzothiazole
6-Amino-2-mercapto-1,3-benzothiazole
2-Thio-1,3-benzimidazol-6-amine
6-Amino-1,3-benzothiazole-2-thiol
6-AMINO-2-MERCAPTOBENZOTHIAZOLE
6-氨基-2-巯基苯并噻唑
CAS Number
7442-07-1
EC Number
231-184-2
MDL Number
MFCD00059164
PubChem SID
24868576
162042750
PubChem CID
853584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 853584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6396723  H Acceptors
H Donor LogD (pH = 5.5) 2.0578554 
LogD (pH = 7.4) 1.8737622  Log P 2.062003 
Molar Refractivity 49.3122 cm3 Polarizability 19.815744 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267-272 °C(lit.) expand Show data source
267-272°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DL6488000 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
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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 454370 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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