CAS No.117572-79-9,3-Bromo-4-methoxybenzonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	117572-79-9
Name:	3-Bromo-4-methoxybenzonitrile
Article Data:	10

Formula:	C₈H₆BrNO
Molecular Weight:	212.046
Synonyms:	3-Bromo-4-(methyloxy)benzonitrile;
EINECS:	-0
Density:	1.56 g/cm³
Melting Point:	122-124 °C(lit.)
Boiling Point:	282.8 °C at 760 mmHg
Flash Point:	124.9 °C
Hazard Symbols:	Xn, Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
Transport Information:	UN 3439
PSA:	33.02000
LogP:	2.32938

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Specification

The Benzonitrile,3-bromo-4-methoxy- with the CAS number 117572-79-9 is also called 3-Bromo-4-(methyloxy)benzonitrile. Its molecular formula is C₈H₆BrNO. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Anisoles, Alkyloxy Compounds & Phenylacetates; (4)Bromine Compounds; (5)Nitriles; (6)C8 to C9; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.

The properties of the Benzonitrile,3-bromo-4-methoxy- are: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 33.02 Å²; (7)Index of Refraction: 1.584; (8)Molar Refractivity: 45.4 cm³; (9)Molar Volume: 135.6 cm³; (10)Polarizability: 18×10^-24cm³; (11)Surface Tension: 51.1 dyne/cm; (12)Enthalpy of Vaporization: 52.17 kJ/mol; (13)Vapour Pressure: 0.00328 mmHg at 25°C.

Uses: This chemical can prepare 3-bromo-2-iodo-4-methoxy-benzonitrile. This reaction needs reagent I₂, tBu₂Zn(TMP)Li and solvent tetrahydrofuran at temperature of 0 °C. The reaction time is 3.0 hours. The yield is 74%.

While using this chemical, you should be very cautious. This chemical is Harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C#N)ccc1OC
(2)InChI: InChI=1/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
(3)InChIKey: QHWZMDRKTYTPEE-UHFFFAOYAW