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| CAS No.: | 1885-81-0 |
|---|---|
| Name: | 1-CHLORO-4-ISOCYANOBENZENE |
| Article Data: | 35 |
| Molecular Structure: | |
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|
|
| Formula: | C7H4ClN |
| Molecular Weight: | 137.568 |
| Synonyms: | Phenylisocyanide, p-chloro- (6CI,7CI,8CI);4-Chlorophenyl isocyanide;4-Chlorophenylisonitrile;p-Chlorophenyl isocyanide;p-Chlorophenyl isonitrile; |
| Melting Point: | 71-75 °C(lit.) |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 0.00000 |
| LogP: | 2.12150 |
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Specification
This chemical is called Benzene, 1-chloro-4-isocyano-, and its IUPAC name is 1-chloro-4-isocyanobenzene. With the molecular formula of C7H4ClN, its product category is Isonitrite. The CAS registry number of this chemical is 1885-81-0. In addition, this chemical should be sealed in the ventilated and dry place.
Other characteristics of the Benzene, 1-chloro-4-isocyano- can be summarised as followings: (1)#H bond acceptors: 1; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 0; (4)Polar Surface Area: 4.36 Å2; (5)XLogP3 2.6; (6)Rotatable Bond Count: 0; (7)Exact Mass: 137.003227; (8)MonoIsotopic Mass: 137.003227; (9)Topological Polar Surface Area: 4.4; (10)Heavy Atom Count: 9; (11)Formal Charge: 0; (12)Complexity: 127; (13)Covalently-Bonded Unit Count: 1; (14)Feature 3D Ring Count: 1; (15)Effective Rotor Count: 0; (16)Conformer Sampling RMSD: 0.4; (17)CID Conformer Count: 1.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [C-]#[N+]c1ccc(Cl)cc1
2.InChI: InChI=1/C7H4ClN/c1-9-7-4-2-6(8)3-5-7/h2-5H
3.InChIKey: QPPCIPBFKQOIMT-UHFFFAOYAH