Basic information
- Name:
Ethanone,1-(3-isothiocyanatophenyl)-
- Superlist Name:
- 3-Acetylphenyl isothiocyanate
- CAS No.:
3125-71-1
- Molecular Structure:
- Formula:
- C9H7NOS
- Molecular Weight:
- 177.223
- Synonyms:
- Isothiocyanicacid, m-acetylphenyl ester (7CI,8CI);1-(3-Isothiocyanatophenyl)ethanone;3-Acetylphenyl isothiocyanate;
- Density:
- 1.11 g/cm3
- Melting Point:
- 26 °C
- Boiling Point:
- 324.4 °C at 760 mmHg
- Flash Point:
- 150 °C
- Hazard Symbols:
- Risk Codes:
- R20/21/22;R36/37/38;
- Transport Information:
- 2810
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Specification
The 3-Acetylphenyl isothiocyanate with its cas register number is 3125-71-1. It also can be called as Ethanone,1-(3-isothiocyanatophenyl)- and the Systematic name about this chemical is 1-(3-isothiocyanatophenyl)ethanone.
Physical properties about 3-Acetylphenyl isothiocyanate are: (1)ACD/LogP: 2.75; (2)ACD/LogD (pH 5.5): 2.75; (3)ACD/LogD (pH 7.4): 2.75; (4)ACD/BCF (pH 5.5): 72.07; (5)ACD/BCF (pH 7.4): 72.07; (6)ACD/KOC (pH 5.5): 743.72; (7)ACD/KOC (pH 7.4): 743.72; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 61.52Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 52.51 cm3; (13)Molar Volume: 158.6 cm3; (14)Polarizability: 20.81x10-24cm3; (15)Surface Tension: 37.9 dyne/cm; (16)Enthalpy of Vaporization: 56.64 kJ/mol; (17)Vapour Pressure: 0.000247 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC(=CC=C1)N=C=S
(2)InChI: InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
(3)InChIKey: RGANVWCPAAIVNN-UHFFFAOYSA-N
