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CAS No.: | 182565-27-1 |
---|---|
Name: | 4-FLUORO-ALPHA-METHYLBENZYL ISOTHIOCYANATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H8FNS |
Molecular Weight: | 181.234 |
Synonyms: | 1-(4-Fluorophenyl)ethylisothiocyanate; |
EINECS: | -0 |
Density: | 1.1 g/cm3 |
Boiling Point: | 248.4 °C at 760 mmHg |
Flash Point: | 104 °C |
Appearance: | colorless liquid |
Hazard Symbols: | C,T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | 2810 |
PSA: | 44.45000 |
LogP: | 2.98950 |
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This chemical is called Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)-, and its systematic name is 1-fluoro-4-(1-isothiocyanatoethyl)benzene. With the molecular formula of C9H8FNS, its molecular weight is 181.23. The CAS registry number of this chemical is 181.23. In addition, this chemical should be sealed in the cool and dry place, away from oxides, water or alcohol.
Other characteristics of the Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)- can be summarised as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.48; (6)ACD/BCF (pH 7.4): 231.48; (7)ACD/KOC (pH 5.5): 1714.44; (8)ACD/KOC (pH 7.4): 1714.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 51.53 cm3; (15)Molar Volume: 164.2 cm3; (16)Polarizability: 20.43×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 104 °C; (20)Enthalpy of Vaporization: 46.59 kJ/mol; (21)Boiling Point: 248.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0383 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1ccc(cc1)C(/N=C=S)C
2.InChI: InChI=1/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
3.InChIKey: JXMBAXGHCKMDES-UHFFFAOYAF