Benzonitrile,3,4-difluoro-2-methyl- supplier

Name
3,4-DIFLUORO-2-METHYLBENZONITRILE
EINECS
CAS No. 847502-83-4
Article Data3
CAS DataBase
Density 1.21 g/cm³
Solubility
Melting Point 39-44℃
Formula C₈H₅F₂N
Boiling Point 213.5 °C at 760 mmHg
Molecular Weight 153.131
Flash Point 82.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,4-Difluoro-2-methylbenzonitrile;3,4-difluoro-2-methylbenzenecarbonitrile;
PSA 23.79000
LogP 2.14488

Benzonitrile,3,4-difluoro-2-methyl- Specification

The IUPAC name of Benzonitrile,3,4-difluoro-2-methyl- is 3,4-difluoro-2-methylbenzonitrile. With the CAS registry number 847502-83-4, it is also named as 3,4-difluoro-2-methylbenzenecarbonitrile. The product's category is Aromatic Nitriles. In addition, its molecular formula is C₈H₅F₂N and its molecular weight is 153.1288.

The other characteristics of Benzonitrile,3,4-difluoro-2-methyl- can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 23.79 Å²; (9)Index of Refraction: 1.486; (10)Molar Refractivity: 36.16 cm³; (11)Molar Volume: 125.8 cm³; (12)Polarizability: 14.33 ×10^-24cm³; (13)Surface Tension: 34.9 dyne/cm; (14)Density: 1.21 g/cm³; (15)Flash Point: 82.9 °C; (16)Enthalpy of Vaporization: 44.98 kJ/mol; (17)Boiling Point: 213.5 °C at 760 mmHg; (18)Vapour Pressure: 0.164 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1c(ccc(F)c1F)C#N
(2)InChI: InChI=1/C8H5F2N/c1-5-6(4-11)2-3-7(9)8(5)10/h2-3H,1H3
(3)InChIKey: LMGHUTIUVKVZNH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H5F2N/c1-5-6(4-11)2-3-7(9)8(5)10/h2-3H,1H3
(5)Std. InChIKey: LMGHUTIUVKVZNH-UHFFFAOYSA-N

Product Name

3,4-DIFLUORO-2-METHYLBENZONITRILE

Benzonitrile,3,4-difluoro-2-methyl- Specification

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