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CAS No.: | 772-59-8 |
---|---|
Name: | 3-BROMO-4-METHOXYPHENYLACETONITRILE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C9H8BrNO |
Molecular Weight: | 226.073 |
Synonyms: | 3-Bromo-4-methoxybenzyl cyanide;3-Bromo-4-methoxyphenylacetonitrile;Acetonitrile,(3-bromo-4-methoxyphenyl)- (7CI,8CI); |
EINECS: | -0 |
Density: | 1.45 g/cm3 |
Melting Point: | 50-53 °C |
Boiling Point: | 324.4 °C at 760 mmHg |
Flash Point: | 150 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
Safety: | 22-36/37 |
PSA: | 33.02000 |
LogP: | 2.52378 |
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The Benzeneacetonitrile is an organic compound with the formula C9H8BrNO. The systematic name of this chemical is (3-bromo-4-methoxyphenyl)acetonitrile. With the CAS registry number 772-59-8, it is also named as 2-(3-bromo-4-methoxyphenyl)ethanenitrile. The product's category is Aromatic Nitriles. Besides, it should be stored in a closed cool and dry place.
Physical properties about Benzeneacetonitrile are: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.94; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 17.43; (5)ACD/BCF (pH 7.4): 17.43; (6)ACD/KOC (pH 5.5): 269.29; (7)ACD/KOC (pH 7.4): 269.29; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 33.02 Å2; (11)Index of Refraction: 1.555; (12)Molar Refractivity: 50.08 cm3; (13)Molar Volume: 155.8 cm3; (14)Polarizability: 19.85×10-24cm3; (15)Surface Tension: 43.1 dyne/cm; (16)Density: 1.45 g/cm3; (17)Flash Point: 150 °C; (18)Enthalpy of Vaporization: 56.65 kJ/mol; (19)Boiling Point: 324.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000245 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, wear suitable protective clothing and gloves and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1OC)CC#N
(2)InChI: InChI=1/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
(3)InChIKey: OBJKHHRZMIIEOK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
(5)Std. InChIKey: OBJKHHRZMIIEOK-UHFFFAOYSA-N