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3507-26-4 molecular structure
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2-chloro-6-methyl-1,3-benzothiazole

ChemBase ID: 43721
Molecular Formular: C8H6ClNS
Molecular Mass: 183.65794
Monoisotopic Mass: 182.99094788
SMILES and InChIs

SMILES:
n1c(sc2c1ccc(c2)C)Cl
Canonical SMILES:
Cc1ccc2c(c1)sc(n2)Cl
InChI:
InChI=1S/C8H6ClNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
InChIKey:
PAKSGYIFUVNJQF-UHFFFAOYSA-N

Cite this record

CBID:43721 http://www.chembase.cn/molecule-43721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methyl-1,3-benzothiazole
IUPAC Traditional name
2-chloro-6-methyl-1,3-benzothiazole
Synonyms
2-Chloro-6-methylbenzo[d]thiazole
2-Chloro-6-methyl-1,3-benzothiazole
2-Chloro-6-methylbenzothiazole
2-Chloro-6-methyl-benzothiazole
2-氯-6-甲基苯并噻唑
CAS Number
3507-26-4
MDL Number
MFCD04448821
PubChem SID
24884909
162048484
PubChem CID
2049866

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5409043  LogD (pH = 7.4) 3.5409074 
Log P 3.5409074  Molar Refractivity 47.1958 cm3
Polarizability 19.36417 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)
Melting Point
44-49 °C expand Show data source
44-49°C expand Show data source
LMS °C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Partition Coefficient
3.248 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-36 expand Show data source
Safety Statements
26 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
H302-H319 expand Show data source
GHS Precautionary statements
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
>97% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6ClNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667374 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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