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6278-73-5 molecular structure
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4-(1,3-benzothiazol-2-yl)aniline

ChemBase ID: 14110
Molecular Formular: C13H10N2S
Molecular Mass: 226.2969
Monoisotopic Mass: 226.05646933
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)N)nc2c(s1)cccc2
Canonical SMILES:
Nc1ccc(cc1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKey:
WKRCOZSCENDENK-UHFFFAOYSA-N

Cite this record

CBID:14110 http://www.chembase.cn/molecule-14110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-benzothiazol-2-yl)aniline
IUPAC Traditional name
4-(1,3-benzothiazol-2-yl)aniline
Synonyms
4-(1,3-Benzothiazol-2-yl)phenylamine
[4-(1,3-benzothiazol-2-yl)phenyl]amine
4-(benzo[d]thiazol-2-yl)aniline
2-(4-Aminophenyl)benzothiazole
4-Benzothiazol-2-yl-phenylamine
4-(2-Benzothiazolyl)aniline
4-(1,3-benzothiazol-2-yl)aniline
4-(2-苯并噻唑基)苯胺
CAS Number
6278-73-5
MDL Number
MFCD00182896
PubChem SID
160977417
PubChem CID
234475

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.307167  LogD (pH = 7.4) 3.309289 
Log P 3.3093162  Molar Refractivity 76.9307 cm3
Polarizability 27.099012 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
149 - 151°C expand Show data source
151-156 °C expand Show data source
152-154°C expand Show data source
Partition Coefficient
2.981 expand Show data source
Hydrophobicity(logP)
3.145 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
CX9853100 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H10N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737593 external link
包装
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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