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216059-84-6

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Basic Information
CAS No.: 216059-84-6
Name: 2-(4-Isocyanatophenyl)pyrimidine
Molecular Structure:
Molecular Structure of 216059-84-6 (2-(4-Isocyanatophenyl)pyrimidine)
Formula: C11H7N3O
Molecular Weight: 197.196
Synonyms: 4-pyrimidin-2-ylbenzenisocyanate
Density: 1.2 g/cm3
Melting Point: 85.5 °C
Boiling Point: 246.4 °C at 760 mmHg
Flash Point: 102.8 °C
Hazard Symbols: CorrosiveC
Risk Codes: 22
PSA: 55.21000
LogP: 2.11090
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Specification

The Pyrimidine,2-(4-isocyanatophenyl)-, with the CAS registry number of 216059-84-6, is also known as 4-Pyrimidin-2-ylphenyl isocyanate. This chemical's molecular formula is C11H7N3O and molecular weight is 197.19278. What's more, its systematic name is 2-(4-Isocyanatophenyl)pyrimidine.

Physical properties about the Pyrimidine,2-(4-isocyanatophenyl)- are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 55.21 Å2; (9)Index of Refraction: 1.627; (10)Molar Refractivity: 58.15 cm3; (11)Molar Volume: 164 cm3; (12)Surface Tension: 49.1 dyne/cm; (13)Density: 1.2 g/cm3; (14)Flash Point: 102.8 °C; (15)Enthalpy of Vaporization: 48.36 kJ/mol; (16)Boiling Point: 246.4 °C at 760 mmHg; (17)Vapour Pressure: 0.0271 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cnc(nc1)c2ccc(cc2)N=C=O
(2) InChI: InChI=1/C11H7N3O/c15-8-14-10-4-2-9(3-5-10)11-12-6-1-7-13-11/h1-7H
(3) InChIKey: VGGNOZLRRMBBQL-UHFFFAOYAM