Basic information
- Name:
Benzeneacetonitrile,3-fluoro-4-methyl-
- Superlist Name:
- 3-Fluoro-4-methylphenylacetonitrile
- CAS No.:
261951-73-9
- Molecular Structure:
- Formula:
- C9H8FN
- Molecular Weight:
- 149.16
- Synonyms:
- (3-Fluoro-4-methylphenyl)acetonitrile;
- Density:
- 1.095 g/cm3
- Boiling Point:
- 233.8 °C at 760mmHg
- Flash Point:
- 93.5 °C
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Specification
The 3-Fluoro-4-methylphenylacetonitrile is an organic compound with the formula C9H8FN. The IUPAC name of this chemical is 2-(3-fluoro-4-methylphenyl)acetonitrile. With the CAS registry number 261951-73-9, it is also named as Benzeneacetonitrile, 3-fluoro-4-methyl-. The product categories are Halide; Phenyls & Phenyl-Het.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.2; (6)ACD/BCF (pH 7.4): 18.2; (7)ACD/KOC (pH 5.5): 277.76; (8)ACD/KOC (pH 7.4): 277.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 40.53 cm3; (14)Molar Volume: 136.1 cm3; (15)Polarizability: 16.06×10-24 cm3; (16)Surface Tension: 37.5 dyne/cm; (17)Enthalpy of Vaporization: 47.05 kJ/mol; (18)Vapour Pressure: 0.0548 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 149.064077; (21)MonoIsotopic Mass: 149.064077; (22)Topological Polar Surface Area: 23.8; (23)Heavy Atom Count: 11; (24)Complexity: 170.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(ccc1C)CC#N
2. InChI:InChI=1/C9H8FN/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,6H,4H2,1H3
3. InChIKey:XQPIJOIPFIRHRO-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C9H8FN/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,6H,4H2,1H3
5. Std. InChIKey:XQPIJOIPFIRHRO-UHFFFAOYSA-N
