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| CAS No.: | 60811-24-7 |
|---|---|
| Name: | 3,4-Difluorothiophenol |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H4F2S |
| Molecular Weight: | 146.161 |
| Synonyms: | 3,4-Difluoro thiophenol;Benzenethiol, 3,4-difluoro- (9CI);3,4-Difluorobenzenethiolate;Benzenethiol, 3,4-difluoro-; |
| Density: | 1.323 g/cm3 |
| Melting Point: | 34 °C |
| Boiling Point: | 165 °C at 760 mmHg |
| Flash Point: | 57.7 °C |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1993 |
| PSA: | 38.80000 |
| LogP: | 2.25350 |
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Specification
The IUPAC name of 3,4-Difluorothiophenol is 3,4-difluorobenzenethiol. With the CAS registry number 60811-24-7, it is also named as Benzenethiol, 3,4-difluoro-. The product's categories are Thiol; Phenol & Thiophenol & Mercaptan; Organic Building Blocks; Sulfur Compounds; Thiols/Mercaptans. Besides, it is colorless liquid, which should be stored in tightly sealed containers in a cool, dry place. In addition, its molecular formula is C6H4F2S and molecular weight is 146.16.
The other characteristics of 3,4-Difluorothiophenol can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 42.81; (6)ACD/BCF (pH 7.4): 1.31; (7)ACD/KOC (pH 5.5): 439.08; (8)ACD/KOC (pH 7.4): 13.49; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 34.41 cm3; (15)Molar Volume: 110.4 cm3; (16)Polarizability: 13.64×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 57.7 °C; (20)Melting Point: 34 °C; (21)Enthalpy of Vaporization: 38.5 kJ/mol; (22)Boiling Point: 165 °C at 760 mmHg; (23)Vapour Pressure: 2.52 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is flammable, so please keep away from sources of ignition. It also irritates to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC(=C(C=C1S)F)F
(2)InChI: InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
(3)InChIKey: BGVRHDQMTMPAEZ-UHFFFAOYSA-N