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883-93-2 molecular structure
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2-phenyl-1,3-benzothiazole

ChemBase ID: 112709
Molecular Formular: C13H9NS
Molecular Mass: 211.28226
Monoisotopic Mass: 211.04557029
SMILES and InChIs

SMILES:
s1c2ccccc2nc1c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKey:
XBHOUXSGHYZCNH-UHFFFAOYSA-N

Cite this record

CBID:112709 http://www.chembase.cn/molecule-112709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1,3-benzothiazole
IUPAC Traditional name
2-phenylbenzthiazole
Synonyms
2-Phenylbenzo[d]thiazole
2-PHENYLBENZOTHIAZOLE
2-Phenylbenzothiazole
2-苯基苯并噻唑
CAS Number
883-93-2
EC Number
212-935-3
MDL Number
MFCD00005777
Beilstein Number
141340
PubChem SID
24853497
162097720
PubChem CID
13439

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.138097  LogD (pH = 7.4) 4.1382403 
Log P 4.1382422  Molar Refractivity 72.2303 cm3
Polarizability 26.00251 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
111-113 °C(lit.) expand Show data source
113°C expand Show data source
113-115°C expand Show data source
Boiling Point
371°C expand Show data source
RTECS
DL5990000 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 expand Show data source
Safety Statements
26 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
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H9NS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225458 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 225444 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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