Basic information
- Name:
2-Bromobenzonitrile
- CAS No.:
2042-37-7
- Molecular Structure:
- Formula:
- C7H4BrN
- Molecular Weight:
- 182.02
- Synonyms:
- o-Bromocyanobenzene;o-Bromobenzonitrile;1-Bromo-2-cyanobenzene;Benzonitrile, o-bromo-;4-09-00-01013 (Beilstein Handbook Reference);Benzonitrile, o-bromo- (8CI);Benzonitrile, 2-bromo-;2-Bromobenzenecarbonitrile;1-Bromo-2-cyanobenzene, o-Bromobenzonitrile;
- EINECS:
- 218-045-1
- Density:
- 1.6 g/cm3
- Melting Point:
- 53-57 °C(lit.)
- Boiling Point:
- 252 °C at 760 mmHg
- Flash Point:
- 113.7 °C
- Appearance:
- white to light yellow crystal powder
- Hazard Symbols:
Xn, 
Xi- Risk Codes:
- 22-36/37/38-20/21/22
- Safety Description:
- 22-24/25-36/37/39-26 Details
- Transport Information:
- UN 3276
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Specification
The 2-Bromobenzonitrile is an organic compound with the formula C7H4BrN. The IUPAC name of this chemical is 2-bromobenzonitrile. With the CAS registry number 2042-37-7, it is also named as Benzonitrile, 2-bromo-. The product's categories are Blocks; Bromides; Carboxes; Boron, Nitrile, Thio & TM-Cpds; Halides; Aromatic Nitriles; Phenyls & Phenyl-Het; Nitrile; Nitriles; Miscellaneous; Bromine Compounds; Phenyls & Phenyl-Het; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Besides, it is a white to light yellow crystal powder, which should be stored in a closed cool and dry place.
The 2-Bromobenzonitrile can be used as the intermediates in organic synthesis. Besides, it can also be mainly used in cereal, flax, garlic, corn, onion, sorghum and new grass seed at the seedling stage. Mixed with other herbicides, it can expand the weed spectrum.
Physical properties about 2-Bromobenzonitrile are: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.23; (3)ACD/LogD (pH 7.4): 2.23; (4)ACD/BCF (pH 5.5): 28.99; (5)ACD/BCF (pH 7.4): 28.99; (6)ACD/KOC (pH 5.5): 387.54; (7)ACD/KOC (pH 7.4): 387.54; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.606; (11)Molar Refractivity: 39.04 cm3; (12)Molar Volume: 113.1 cm3; (13)Polarizability: 15.47×10-24cm3; (14)Surface Tension: 52.1 dyne/cm; (15)Density: 1.6 g/cm3; (16)Flash Point: 113.7 °C; (17)Enthalpy of Vaporization: 48.93 kJ/mol; (18)Boiling Point: 252 °C at 760 mmHg; (19)Vapour Pressure: 0.0198 mmHg at 25°C.
Preparation: this chemical can be prepared by benzonitrile. This reaction will need reagent BrF3, Br2. The reaction temperature is 0 - 10 °C. The yield is about 45%.
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Uses of 2-Bromobenzonitrile: it can be used to produce 5-(2-bromo-phenyl)-1(2)H-tetrazole. It will need reagent acetic acid, butan-1-ol, NaN3.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1Br
(2)InChI: InChI=1/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
(3)InChIKey: AFMPMSCZPVNPEM-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
(5)Std. InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |
