111944-21-9

The Benzene, (3-isocyanopropyl)-, with the CAS registry number of 111944-21-9, is also known as (3-Isocyanopropyl)benzene. This chemical's molecular formula is C₁₀H₁₁N and molecular weight is 145.2. What's more, its IUPAC name is 3-Isocyanopropylbenzene. Besides, it should be stored at 4 °C.

Physical properties about Benzene, (3-isocyanopropyl)- are: (1)XLogP3: 2.2; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 1; (4)Rotatable Bond Count: 3; (5)Exact Mass: 145.089149; (6)MonoIsotopic Mass: 145.089149; (7)Topological Polar Surface Area: 4.4; (8)Heavy Atom Count: 11; (9)Formal Charge: 0; (10)Complexity: 136; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Ring Count: 1; (18)Effective Rotor Count: 3; (19)Conformer Sampling RMSD: 0.6; (20)CID Conformer Count: 9.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact 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+]CCCc1ccccc1
(2) InChI: InChI=1/C10H11N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2
(3) InChIKey: ZQMZCHTXHCEALS-UHFFFAOYAW