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| CAS No.: | 97165-77-0 |
|---|---|
| Name: | 3,5-DIBROMOBENZONITRILE |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C7H3Br2N |
| Molecular Weight: | 260.916 |
| Synonyms: | 3,5-DIBROMOBENZONITRILE;3,5-Dibromobenzonitrile,97%;3,5-Dibromobenzonitrile 97%;Benzonitrile, 3,5-dibroMo- |
| Density: | 2.06 g/cm3 |
| Melting Point: | 98 °C |
| Boiling Point: | 261.2 °C at 760 mmHg |
| Flash Point: | 111.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 23.79000 |
| LogP: | 3.08328 |
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Specification
The systematic name of this chemical is 3,5-dibromobenzonitrile. With the CAS registry number 97165-77-0, it is also named as Benzonitrile, 3,5-dibromo-. The product's categories are Aromatic Nitriles; Phenyls & Phenyl-Het; Nitrile; Bromine Compounds. The formula is C7H3Br2N and molecular weight is 260.91.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 53.27; (6)ACD/BCF (pH 7.4): 53.27; (7)ACD/KOC (pH 5.5): 599; (8)ACD/KOC (pH 7.4): 599; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 46.76 cm3; (15)Molar Volume: 126.2 cm3; (16)Polarizability: 18.53×10-24 cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Density: 2.06 g/cm3; (19)Flash Point: 111.8 °C; (20)Enthalpy of Vaporization: 49.9 kJ/mol; (21)Boiling Point: 261.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0117 mmHg at 25°C.
Uses of 3,5-Dibromobenzonitril: It is an important intermediate in organic synthesis and mainly used as pharmaceutical intermediates and organic solvents. It also can be used in dye production, pesticide production and spices and so on.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(C#N)cc(Br)c1
2. InChI:InChI=1/C7H3Br2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
3. InChIKey:QUJGDNCWTBTBQD-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C7H3Br2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
5. Std. InChIKey:QUJGDNCWTBTBQD-UHFFFAOYSA-N