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9H-Thioxanthen-9-one,2-(trifluoromethyl)-(CAS No. 1693-28-3)

9H-Thioxanthen-9-one,2-(trifluoromethyl)- C14H7F3OS (cas 1693-28-3) Molecular Structure

1693-28-3 Structure

Identification and Related Records

【Name】
9H-Thioxanthen-9-one,2-(trifluoromethyl)-
【Iupac name】
2-(trifluoromethyl)thioxanthen-9-one
【CAS Registry number】
1693-28-3
【Synonyms】
Thioxanthen-9-one,2-(trifluoromethyl)- (7CI,8CI)
2-(Trifluoromethyl)-9H-thioxanthen-9-one
2-(Trifluoromethyl)thioxanthen-9-one
【EINECS(EC#)】
216-893-7
【Molecular Formula】
C14H7F3OS (Products with the same molecular formula)
【Molecular Weight】
280.26
【Inchi】
InChI=1/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
【InChIKey】
NEWRXGDGZGIHIS-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
【MOL File】
1693-28-3.mol

Chemical and Physical Properties

【Appearance】
Yellow or Brown powder
【Density】
1.433 g/cm3
【Melting Point】
147-151℃
【Boiling Point】
375.1 °C at 760 mmHg
【Vapour】
7.97E-06mmHg at 25°C
【Refractive Index】
1.601
【Flash Point】
180.7 °C
【Computed Properties】
Molecular Weight:280.26499 [g/mol]
Molecular Formula:C14H7F3OS
XLogP3:4.9
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:0
Exact Mass:280.01697
MonoIsotopic Mass:280.01697
Topological Polar Surface Area:42.4
Heavy Atom Count:19
Formal Charge:0
Complexity:368
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36
【HazardClass】
IRRITANT
【Safety】

Safety Information of 2-(Trifluoromethyl)-9H-thioxanthen-9-one (CAS NO.1693-28-3):
Hazard Codes: XiIrritant
Risk Statements: 36/37/38 
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
Safety Statements: 26-36
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing  
WGK Germany: 3
HazardClass: IRRITANT

【Specification】

 2-(Trifluoromethyl)-9H-thioxanthen-9-one , its CAS NO. is 1693-28-3, the synonyms are 2-Trifluoromethylthioxanthone ; EINECS 216-893-7 ; 9H-Thioxanthen-9-one, 2-(trifluoromethyl)- .

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