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| CAS No.: | 330793-38-9 |
|---|---|
| Name: | Benzonitrile,4-bromo-2-methoxy- |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C8H6BrNO |
| Molecular Weight: | 212.046 |
| Synonyms: | 4-BROMO-2-METHOXY-BENZONITRILE |
| Density: | 1.563 g/cm3 |
| Boiling Point: | 289.128 °C at 760 mmHg |
| Flash Point: | 128.66 °C |
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3439 |
| PSA: | 33.02000 |
| LogP: | 2.32938 |
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Specification
The Benzonitrile,4-bromo-2-methoxy-, with the CAS registry number 330793-38-9, is also known as 4-Bromo-2-methoxy-benzonitrile. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C8H6BrNO and molecular weight is 212.04. What's more, its systematic name is called 4-Bromo-2-methoxybenzonitrile.
Physical properties about Benzonitrile,4-bromo-2-methoxy- are: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 72; (6)ACD/BCF (pH 7.4): 72; (7)ACD/KOC (pH 5.5): 746; (8)ACD/KOC (pH 7.4): 746; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 45.406 cm3; (15)Molar Volume: 135.637 cm3; (16)Surface Tension: 51.129 dyne/cm; (17)Density: 1.563 g/cm3; (18)Flash Point: 128.66 °C; (19)Enthalpy of Vaporization: 52.841 kJ/mol; (20)Boiling Point: 289.128 °C at 760 mmHg; (21)Vapour Pressure: 0.002 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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: N#Cc1ccc(Br)cc1OC
(2) InChI: InChI=1/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
(3) InChIKey: QRUOZMVYROKPOO-UHFFFAOYAM