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Benzenemethanethiol,3-(trifluoromethyl)-

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Name

Benzenemethanethiol,3-(trifluoromethyl)-

EINECS N/A
CAS No. 25697-55-6 Density 1.253 g/cm3
PSA 38.80000 LogP 3.13520
Solubility N/A Melting Point N/A
Formula C8H7F3S Boiling Point 197.5 °C at 760 mmHg
Molecular Weight 192.205 Flash Point 74.1 °C
Transport Information 2810 Appearance N/A
Safety 23-36/37 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 25697-55-6 (3-(TRIFLUOROMETHYL)BENZYL MERCAPTAN) Hazard Symbols IrritantXi
Synonyms

Methanethiol,(a,a,a-trifluoro-m-tolyl)- (8CI);1-(Mercaptomethyl)-3-trifluoromethylbenzene;3-(Trifluoromethyl)benzenemethanethiol;3-(Trifluoromethyl)toluene-a-thiol;[3-(Trifluoromethyl)phenyl]methanethiol;m-(Trifluoromethyl)benzyl mercaptan;

Article Data 1

Benzenemethanethiol,3-(trifluoromethyl)- Specification

The CAS register number of Benzenemethanethiol,3-(trifluoromethyl)- is 25697-55-6. It also can be called as 3-(Trifluoromethyl)toluene-a-thiol and the IUPAC name about this chemical is [3-(trifluoromethyl)phenyl]methanethiol. The molecular formula about this chemical is C8H7F3S and the molecular weight is 192.2.

Physical properties about Benzenemethanethiol,3-(trifluoromethyl)- are: (1)ACD/LogP: 3.31; (2)ACD/LogD (pH 5.5): 3.31; (3)ACD/LogD (pH 7.4): 3.31; (4)ACD/BCF (pH 5.5): 193.25; (5)ACD/BCF (pH 7.4): 191.64; (6)ACD/KOC (pH 5.5): 1506.59; (7)ACD/KOC (pH 7.4): 1494.04; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 25.3 Å2; (10)Index of Refraction: 1.486; (11)Molar Refractivity: 44.04 cm3; (12)Molar Volume: 153.3 cm3; (13)Polarizability: 17.46x10-24cm3; (14)Surface Tension: 28.1 dyne/cm; (15)Density: 1.253 g/cm3; (16)Flash Point: 74.1 °C; (17)Enthalpy of Vaporization: 41.6 kJ/mol; (18)Boiling Point: 197.5 °C at 760 mmHg; (19)Vapour Pressure: 0.53 mmHg at 25 °C.

Uses of Benzenemethanethiol,3-(trifluoromethyl)-: it can be used to produce 6,8-dibromo-5-methyl-3-(3-trifluoromethyl-benzylsulfanylmethyl)-imidazo[1,2-a]pyridine with (6,8-dibromo-5-methyl-imidazo[1,2-a]pyridin-3-yl)-methanol. This reaction will need reagent of acetic acid and the reaction temperature is 100 °C. The yield is about 39%.

Benzenemethanethiol,3-(trifluoromethyl)- can be used to produce 6,8-dibromo-5-methyl-3-(3-trifluoromethyl-benzylsulfanylmethyl)-imidazo[1,2-a]pyridine with (6,8-dibromo-5-methyl-imidazo[1,2-a]pyridin-3-yl)-methanol.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing and gloves. When you are using it, do not breathe vapour. It is slightly hazardous to water, and if no official permission, do not put materials into the permission surroundings. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide, air. If you use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(c1)CS
(2)InChI: InChI=1/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
(3)InChIKey: CQIQWIMXCPTQPJ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
(5)Std. InChIKey: CQIQWIMXCPTQPJ-UHFFFAOYSA-N

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