Benzonitrile, 2-methyl-5-(trifluoromethyl)- supplier

Name
2-METHYL-5-(TRIFLUOROMETHYL)BENZONITRILE
EINECS
CAS No. 261952-03-8
Density 1.24 g/cm³
Solubility
Melting Point
Formula C₉H₆F₃N
Boiling Point 213.7 °C at 760 mmHg
Molecular Weight 185.149
Flash Point 83 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-METHYL-5-(TRIFLUOROMETHYL)BENZONITRILE 97+%;3-Cyano-4-methylbenzotrifluoride
PSA 23.79000
LogP 2.88548

Benzonitrile, 2-methyl-5-(trifluoromethyl)- Specification

This chemical is called Benzonitrile, 2-methyl-5-(trifluoromethyl)-, and its systematic name is 2-methyl-5-(trifluoromethyl)benzonitrile. With the molecular formula of C₉H₆F₃N, its CAS registry number is 261952-03-8.

Other characteristics of the Benzonitrile, 2-methyl-5-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 115.54; (6)ACD/BCF (pH 7.4): 115.54; (7)ACD/KOC (pH 5.5): 1042.59; (8)ACD/KOC (pH 7.4): 1042.59; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 40.93 cm³; (15)Molar Volume: 148.4 cm³; (16)Polarizability: 16.22×10^-24cm³; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 83 °C; (20)Enthalpy of Vaporization: 45 kJ/mol; (21)Boiling Point: 213.7 °C at 760 mmHg; (22)Vapour Pressure: 0.162 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(ccc1C)C(F)(F)F
2.InChI: InChI=1/C9H6F3N/c1-6-2-3-8(9(10,11)12)4-7(6)5-13/h2-4H,1H3
3.InChIKey: NKYUMNAHEJWIND-UHFFFAOYAR

Product Name

2-METHYL-5-(TRIFLUOROMETHYL)BENZONITRILE

Benzonitrile, 2-methyl-5-(trifluoromethyl)- Specification

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