Name: 2,3,6-TRIFLUOROPHENYLACETONITRILE
SKU: 114152-21-5

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Basic Information

Molecular Structure:
CAS No.:	114152-21-5
Name:	2,3,6-TRIFLUOROPHENYLACETONITRILE

Formula:	C₈H₄F₃N
Molecular Weight:	171.12
Synonyms:	2-(2,3,6-Trifluorophenyl)acetonitrile;
Density:	1.334 g/cm³
Melting Point:	41-43?°C(lit.)
Boiling Point:	209.2 °C at 760 mmHg
Flash Point:	80.3 °C
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	23.79000
LogP:	2.16998

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Specification

The Benzeneacetonitrile,2,3,6-trifluoro-, with its CAS registry number 114152-21-5, has the IUPAC name of 2-(2,3,6-trifluorophenyl)acetonitrile. And it has the molecular formula of C₈H₄F₃N.

The characteristics of Benzeneacetonitrile,2,3,6-trifluoro- are as follows: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 10.02; (6)ACD/BCF (pH 7.4): 10.02; (7)ACD/KOC (pH 5.5): 181.11; (8)ACD/KOC (pH 7.4): 181.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 35.69 cm³; (15)Molar Volume: 128.2 cm³; (16)Polarizability: 14.15×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.334 g/cm³; (19)Flash Point: 80.3 °C; (20)Enthalpy of Vaporization: 44.54 kJ/mol; (21)Boiling Point: 209.2 °C at 760 mmHg; (22)Vapour Pressure: 0.206 mmHg at 25°C; (23)Exact Mass: 171.029584; (24)MonoIsotopic Mass: 171.029584; (25)Topological Polar Surface Area: 23.8; (26)Heavy Atom Count: 12; (27)Complexity: 198; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 1; (30)Feature 3D Ring Count: 1.

When you are dealing with this chemical, you should be cautious. For being irritating to eyes, respiratory system and skin, it may at low levels cause damage to health. If by inhalation, in contact with skin and if swallowed, it is harmful. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1F)CC#N)F)F
(2)InChI: InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
(3)InChIKey: PQIFHBOOYBTJLD-UHFFFAOYSA-N