-
Name
ISOCYANOBENZENE
- EINECS 213-239-2
- CAS No. 931-54-4
- Article Data149
- CAS DataBase
- Density 1.0248 (rough estimate)
- Solubility
- Melting Point
- Formula C7H5N
- Boiling Point 183.35°C (rough estimate)
- Molecular Weight 103.123
- Flash Point
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 20/21/22
-
Molecular Structure
- Hazard Symbols
- Synonyms Phenylisocyanide;
- PSA 0.00000
- LogP 1.46810
Benzene, isocyano- Specification
The Benzene, isocyano-, with the CAS registry number 931-54-4, is also known as Phenylisocyanide. Its EINECS registry number is 213-239-2. This chemical's molecular formula is C7H5N and molecular weight is 103.12. What's more, both its IUPAC name and systematic name are the same which is called Isocyanobenzene.
Physical properties about Benzene, isocyano- are: (1)#H bond acceptors: 1; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 0; (4)Polar Surface Area: 4.36 Å2.
Preparation of Benzene, isocyano-: this chemical can be prepared by N-Phenyl-formamide.
This reaction needs reagents N-Methylmorpholine, Diphosgene and solvent CH2Cl2 at temperature of -30 °C. The reaction time is 1 hour. The yield is 74%.
Uses of Benzene, isocyano-: it is used to produce other chemicals. For example, it is used to produce 1-Phenyl-1H-tetrazole.
The reaction occurs with reagent Trimethylsilyl azide, HCl, MeOH and solvent Diethyl ether at temperature of 60 °C. The reaction time is 5 hours. The yield is 67%.
When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And 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: [C-]#[N+]c1ccccc1
(2) InChI: InChI=1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
(3) InChIKey: RCIBIGQXGCBBCT-UHFFFAOYAZ
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