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Name	3-Acetylphenyl isothiocyanate	EINECS	N/A
CAS No.	3125-71-1	Density	1.11 g/cm³
PSA	61.52000	LogP	2.62350
Solubility	8.33mg/L(25 oC)	Melting Point	26 °C
Formula	C₉H₇NOS	Boiling Point	324.4 °C at 760 mmHg
Molecular Weight	177.227	Flash Point	150 °C
Transport Information	2810	Appearance	N/A
Safety	36/37	Risk Codes	R20/21/22;R36/37/38;
Molecular Structure		Hazard Symbols
Synonyms	Isothiocyanicacid, m-acetylphenyl ester (7CI,8CI);1-(3-Isothiocyanatophenyl)ethanone;3-Acetylphenyl isothiocyanate;

3-Acetylphenyl isothiocyanate 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

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