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CAS No.: | 2131-57-9 |
---|---|
Name: | 4-ACETYLPHENYL ISOTHIOCYANATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H7NOS |
Molecular Weight: | 177.227 |
Synonyms: | Isothiocyanicacid, p-acetylphenyl ester (6CI,7CI,8CI);Acetophenone, 4'-hydroxy-,isothiocyanate (8CI);1-(4-Isothiocyanatophenyl)ethanone;4-Acetylphenylisothiocyanate;NSC 51673;p-Acetylphenyl isothiocyanate; |
Density: | 1.11g/cm3 |
Melting Point: | 82 °C |
Boiling Point: | 319.6 °C at 760 mmHg |
Flash Point: | 147.1 °C |
Solubility: | 16.84mg/L(25 oC) |
Hazard Symbols: | |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 61.52000 |
LogP: | 2.62350 |
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The 4-Acetylphenyl isothiocyanate with the cas number 2131-57-9, is also called 1-(4-isothiocyanatophenyl)ethanone. The properties of the chemical are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 61.52 Å2; (7)Index of Refraction: 1.576; (8)Molar Refractivity: 52.51 cm3; (9)Molar Volume: 158.6 cm3; (10)Polarizability: 20.81×10-24cm3; (11)Surface Tension: 37.9 dyne/cm; (12)Enthalpy of Vaporization: 56.12 kJ/mol; (13)Vapour Pressure: 0.000335 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:(1)Harmful by inhalation, in contact with skin and if swallowed; (2)Irritating to eyes, respiratory system and skin; (3)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (4)Wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\c1ccc(cc1)C(=O)C
(2)InChI: InChI=1/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3