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Benzeneacetonitrile, 3-bromo-4-hydroxy-5-methoxy-

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Name

Benzeneacetonitrile, 3-bromo-4-hydroxy-5-methoxy-

EINECS N/A
CAS No. 81038-44-0 Density 1.569 g/cm3
PSA 53.25000 LogP 2.22938
Solubility N/A Melting Point 145-147 °C
Formula C9H8BrNO2 Boiling Point 343.2 °C at 760 mmHg
Molecular Weight 242.07 Flash Point 161.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 81038-44-0 (3-BROMO-4-HYDROXY-5-METHOXYPHENYLACETONITRILE) Hazard Symbols ToxicT; IrritantXi
Synonyms

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile;(3-Bromo-4-hydroxy-5-methoxyphenyl)acetonitrile;

Article Data 1

Benzeneacetonitrile, 3-bromo-4-hydroxy-5-methoxy- Specification

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

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