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777-12-8 molecular structure
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6-(trifluoromethyl)-1,3-benzothiazol-2-amine

ChemBase ID: 6630
Molecular Formular: C8H5F3N2S
Molecular Mass: 218.1989096
Monoisotopic Mass: 218.01255383
SMILES and InChIs

SMILES:
c1(cc2c(cc1)nc(s2)N)C(F)(F)F
Canonical SMILES:
Nc1nc2c(s1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey:
WEDYEBJLWMPPOK-UHFFFAOYSA-N

Cite this record

CBID:6630 http://www.chembase.cn/molecule-6630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)-1,3-benzothiazol-2-amine
IUPAC Traditional name
6-(trifluoromethyl)-1,3-benzothiazol-2-amine
Synonyms
2-Amino-6-(trifluoromethyl)benzothiazole
2-Amino-6-(trifluoromethyl)-1,3-benzothiazole
6-Trifluoromethyl-2-benzothiazolamine
6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine
2-Amino-6-(trifluoromethyl)benzothiazole
2-氨基-6-(三氟甲基)-1,3-苯并噻唑
2-氨基-6-(三氟甲基)苯并噻唑
CAS Number
777-12-8
MDL Number
MFCD00269597
PubChem SID
24885758
160969937
PubChem CID
2735955

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.358992  H Acceptors
H Donor LogD (pH = 5.5) 2.813383 
LogD (pH = 7.4) 2.846208  Log P 2.8466444 
Molar Refractivity 47.2761 cm3 Polarizability 17.913965 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
120-124 °C expand Show data source
Storage Warning
Irritant/Stench expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 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
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H5F3N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683329 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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