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2010-06-2 molecular structure
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4-phenyl-1,3-thiazol-2-amine

ChemBase ID: 6990
Molecular Formular: C9H8N2S
Molecular Mass: 176.23822
Monoisotopic Mass: 176.04081927
SMILES and InChIs

SMILES:
n1c(scc1c1ccccc1)N
Canonical SMILES:
Nc1scc(n1)c1ccccc1
InChI:
InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
InChIKey:
PYSJLPAOBIGQPK-UHFFFAOYSA-N

Cite this record

CBID:6990 http://www.chembase.cn/molecule-6990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1,3-thiazol-2-amine
IUPAC Traditional name
phenthiazamine
Synonyms
4-Phenyl-1,3-thiazol-2-amine
4-Phenyl-2-thiazolamine
2-Amino-4-phenylthiazole
2-氨基-4-苯基噻唑
CAS Number
2010-06-2
EC Number
217-926-8
MDL Number
MFCD00039680
Beilstein Number
128609
PubChem SID
24883222
160970297
PubChem CID
40302

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.703466  H Acceptors
H Donor LogD (pH = 5.5) 2.5049472 
LogD (pH = 7.4) 2.5202396  Log P 2.5204384 
Molar Refractivity 50.2043 cm3 Polarizability 20.192524 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
143 - 145 °C expand Show data source
148-152°C expand Show data source
149-152°C expand Show data source
149-153 °C(lit.) expand Show data source
Partition Coefficient
2.088 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
XJ2878000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25 expand Show data source
25-37/38-41 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves 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)
C9H8N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642754 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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