Products Categories
CAS No.: | 867366-91-4 |
---|---|
Name: | 3-BROMO-5-METHOXY BENZONITRILE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H6BrNO |
Molecular Weight: | 212.046 |
Synonyms: | 3-Bromo-5-methoxybenzonitrile; |
Density: | 1.56 g/cm3 |
Boiling Point: | 253.5 °C at 760 mmHg |
Flash Point: | 107.1 °C |
PSA: | 33.02000 |
LogP: | 2.32938 |
What can I do for you?
Get Best Price
The Benzonitrile,3-bromo-5-methoxy-, with CAS registry number 867366-91-4, has the synonyms of 3-Bromo-5-methoxy benzonitrile. Its molecular weight is 212.04. And the chemical formula of this chemical is C8H6BrNO.
Physical properties of Benzonitrile,3-bromo-5-methoxy-: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 33.02 Å2; (9)Index of Refraction: 1.584; (10)Molar Refractivity: 45.4 cm3; (11)Molar Volume: 135.6 cm3; (12)Polarizability: 18×10-24cm3; (13)Surface Tension: 51.1 dyne/cm; (14)Density: 1.56 g/cm3; (15)Flash Point: 107.1 °C; (16)Enthalpy of Vaporization: 49.09 kJ/mol; (17)Boiling Point: 253.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0182 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(cc(c1)Br)C#N
(2)InChI: InChI=1/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
(3)InChIKey: NNWRYZGZCCTKQW-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
(5)Std. InChIKey: NNWRYZGZCCTKQW-UHFFFAOYSA-N