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Basic Information
CAS No.: 803-57-6
Name: 3-Fluorotricycloquinazoline
Molecular Structure:
Molecular Structure of 803-57-6 (3-Fluorotricycloquinazoline)
Formula: C21H11FN4
Molecular Weight: 338.344
Synonyms: 3-Fluor-tricyclochinazolin;Tricycloquinazoline,3-fluoro;
Density: 1.48g/cm3
Boiling Point: 578.2°C at 760 mmHg
Flash Point: 303.5°C
Safety: Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of F− and NOx. See also FLUORIDES.
PSA: 43.08000
LogP: 4.87620
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Chemistry

Molecule structure of 3-Fluorotricycloquinazoline (CAS NO.803-57-6) :

Molecular Weight: 338.337243 g/mol
Molecular Formula: C21H11FN4 
Density: 1.48 g/cm3 
Boiling Point: 578.2 °C at 760 mmHg 
Flash Point: 303.5 °C
Index of Refraction: 1.798
Molar Refractivity: 97.02 cm3
Molar Volume: 227.2 cm3
Polarizability: 38.46*10-24 cm3
Surface Tension: 59 dyne/cm 
Enthalpy of Vaporization: 86.54 kJ/mol
Vapour Pressure: 2.28E-13 mmHg at 25 °C
XLogP3-AA: 5.1
H-Bond Acceptor: 5 
Exact Mass: 338.096775
MonoIsotopic Mass: 338.096775
Topological Polar Surface Area: 40.3
Heavy Atom Count: 26
Complexity: 698 
Canonical SMILES: C1=CC=C2C(=C1)C3=NC4=C(C=C(C=C4)F)C5=NC6=CC=CC=C6C(=N2)N35
InChI: InChI=1S/C21H11FN4/c22-12-9-10-18-15(11-12)21-24-17-8-4-2-6-14(17)19-23-16-7-3-1-5-13(16)20(25-18)26(19)21/h1-11H
InChIKey of 3-Fluorotricycloquinazoline (CAS NO.803-57-6) : AWCWVZHHNLCKBL-UHFFFAOYSA-N

Safety Profile

Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of F− and NOx. See also FLUORIDES.

Specification

 3-Fluorotricycloquinazoline (CAS NO.803-57-6)  is also called BRN 0569353 ; Tricycloquinazoline, 3-fluoro- .