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92-30-8 molecular structure
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2-(trifluoromethyl)-10H-phenothiazine

ChemBase ID: 9638
Molecular Formular: C13H8F3NS
Molecular Mass: 267.2695296
Monoisotopic Mass: 267.03295492
SMILES and InChIs

SMILES:
c12c(Sc3c(N1)cc(cc3)C(F)(F)F)cccc2
Canonical SMILES:
FC(c1ccc2c(c1)Nc1c(S2)cccc1)(F)F
InChI:
InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H
InChIKey:
RKGYJVASTMCSHZ-UHFFFAOYSA-N

Cite this record

CBID:9638 http://www.chembase.cn/molecule-9638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)-10H-phenothiazine
IUPAC Traditional name
trifluoromethylphenothiazine
Synonyms
2-(Trifluoromethyl)phenothiazine
2-(TRIFLUOROMETHYL)PHENOTHIAZINE
2-(Trifluoromethyl)phenothiazine 97%
2-Trifluoromethyl-10H-phenothiazine
2-(Trifluoromethyl)-10H-phenothiazine
2-(三氟甲基)吩噻嗪
CAS Number
92-30-8
EC Number
202-145-7
MDL Number
MFCD00005018
Beilstein Number
226580
PubChem SID
160972945
PubChem CID
7082

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.498087  H Acceptors
H Donor LogD (pH = 5.5) 4.5065236 
LogD (pH = 7.4) 4.5065236  Log P 4.5065236 
Molar Refractivity 67.144 cm3 Polarizability 24.377645 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186°C expand Show data source
188-190 °C(lit.) expand Show data source
188-190°C expand Show data source
188-190°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
SP5620000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H8F3NS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223086 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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