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1-Phenylcyclobutanecarbonitrile

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Name

1-Phenylcyclobutanecarbonitrile

EINECS 238-351-9
CAS No. 14377-68-5 Density 1.06 g/cm3
PSA 23.79000 LogP 2.63188
Solubility N/A Melting Point N/A
Formula C11H11N Boiling Point 290.9 °C at 760 mmHg
Molecular Weight 157.215 Flash Point 106.3 °C
Transport Information N/A Appearance clear light yellow liquid
Safety 36/37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 14377-68-5 (1-Phenylcyclobutanecarbonitrile) Hazard Symbols HarmfulXn
Synonyms

1-Phenyl-1-cyclobutanecarbonitrile;1-Phenylcyclobutanecarbonitrile;NSC 125697;

Article Data 23

1-Phenylcyclobutanecarbonitrile Specification

The CAS register number of 1-Phenylcyclobutanecarbonitrile is 14377-68-5. It also can be called as Cyclobutanecarbonitrile,1-phenyl- and the IUPAC name about this chemical is 1-phenylcyclobutane-1-carbonitrile. It belongs to the following product categories, such as Phenyls & Phenyl-Het, Phenyls & Phenyl-Het and so on.

Physical properties about 1-Phenylcyclobutanecarbonitrile are: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): 2.1; (3)ACD/LogD (pH 7.4): 2.1; (4)ACD/BCF (pH 5.5): 23.25; (5)ACD/BCF (pH 7.4): 23.25; (6)ACD/KOC (pH 5.5): 330.86; (7)ACD/KOC (pH 7.4): 330.86; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 23.79Å2; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 47.81 cm3; (13)Molar Volume: 147.7 cm3; (14)Polarizability: 18.95x10-24cm3; (15)Surface Tension: 43.8 dyne/cm; (16)Enthalpy of Vaporization: 53.03 kJ/mol; (17)Boiling Point: 290.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00201 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-hydroxy-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylic acid ethyl ester. This reaction will need solvent dimethylsulfoxide, H2O. The reaction time is 1 hour(s) with reaction temperature of 150 ℃. The yield is about 85%.

Uses of1-Phenylcyclobutanecarbonitrile: it can be used to produce 4-dimethylaminomethylene-3,4-dihydro-1H-benzo[b]azepine-2,5-dione with dimethoxymethyl-dimethyl-amine at temperature of 115 - 120 ℃. This reaction time is 1 hours. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it is harmful by inhalation, in contact with skin and if swallowed. When you are 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: N#CC2(c1ccccc1)CCC2
(2)InChI: InChI=1/C11H11N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
(3)InChIKey: DHIDUDPFTZJPCQ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H11N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
(5)Std. InChIKey: DHIDUDPFTZJPCQ-UHFFFAOYSA-N

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