3-Bromo-4-isobutoxybenzonitrile supplier

Name
3-bromo-4-(2-methylpropoxy)benzonitrile
EINECS
CAS No. 208665-95-6
Article Data4
CAS DataBase
Density 1.369 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂BrNO
Boiling Point 319.417 °C at 760 mmHg
Molecular Weight 254.126
Flash Point 146.978 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-bromo-4-(2-methylpropoxy)nitrile;
PSA 33.02000
LogP 3.35558

3-Bromo-4-isobutoxybenzonitrile Specification

The Benzonitrile, 3-bromo-4-(2-methylpropoxy)-, with the cas register number 208665-95-6, has its systematic name of 3-bromo-4-isobutoxy-benzonitrile. This chemical is usually applied in the pharmaceutic intermediates.

The physical properties of this chemical could be summarized as: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.752; (4)ACD/LogD (pH 7.4): 3.752; (5)ACD/BCF (pH 5.5): 418.054; (6)ACD/BCF (pH 7.4): 418.054; (7)ACD/KOC (pH 5.5): 2617.47; (8)ACD/KOC (pH 7.4): 2617.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.02 ; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 59.276 cm³; (15)Molar Volume: 185.56 cm³; (16)Polarizability: 23.499×10^-24cm³; (17)Surface Tension: 45.101 dyne/cm; (18)Density: 1.369 g/cm³; (19)Flash Point: 146.978 °C; (20)Enthalpy of Vaporization: 56.1 kJ/mol; (21)Boiling Point: 319.417 °C at 760 mmHg.

Additionally, you could convert the following datas information into the molecular structure:
SMILES:CC(C)COc1ccc(cc1Br)C#N
InChI:InChI=1/C11H12BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5,8H,7H2,1-2H3
InChIKey:KMXCJFAXAMLPTC-UHFFFAOYAK

Product Name

3-bromo-4-(2-methylpropoxy)benzonitrile

3-Bromo-4-isobutoxybenzonitrile Specification

Related Products

Hot Products