3-BROMO-4-HYDROXY-5-METHOXYPHENYLACETONITRILE

The Benzeneacetonitrile, 3-bromo-4-hydroxy-5-methoxy-, with the CAS registry number 81038-44-0, has the systematic name of (3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile. It is also called 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile. And the molecular formula of this chemical is C₉H₈BrNO₂.

The physical properties of Benzeneacetonitrile, 3-bromo-4-hydroxy-5-methoxy- are as following: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 8.49; (6)ACD/BCF (pH 7.4): 7.26; (7)ACD/KOC (pH 5.5): 160.73; (8)ACD/KOC (pH 7.4): 137.6; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 51.96 cm³; (15)Molar Volume: 154.2 cm³; (16)Polarizability: 20.6×10^-24cm³; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.569 g/cm³; (19)Flash Point: 161.3 °C; (20)Enthalpy of Vaporization: 61.02 kJ/mol; (21)Boiling Point: 343.2 °C at 760 mmHg; (22)Vapour Pressure: 3.61E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cc(OC)c1O)CC#N
(2)InChI: InChI=1/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3
(3)InChIKey: VMARCRAWRNPBBQ-UHFFFAOYAR