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1189105-79-0

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Basic Information
CAS No.: 1189105-79-0
Name: Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 1189105-79-0 (Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate)
Formula: C11H8BrClN2O2
Molecular Weight: 315.55042
Synonyms: 2-Quinazolinecarboxylic acid, 7-bromo-4-chloro-, ethyl ester;
Density: 1.638 g/cm3
Boiling Point: 440.4 °C at 760 mmHg
Flash Point: 220.2 °C
PSA: 52.08000
LogP: 3.22240
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Specification

The Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate, with the CAS registry number 1189105-79-0, is also known as 2-Quinazolinecarboxylic acid, 7-bromo-4-chloro-, ethyl ester. This chemical's molecular formula is C11H8BrClN2O2 and molecular weight is 315.55042. What's more, its systematic name is Ethyl 7-bromo-4-chloro-quinazoline-2-carboxylate.

Physical properties about Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 135.12; (6)ACD/BCF (pH 7.4): 135.12; (7)ACD/KOC (pH 5.5): 1166.21; (8)ACD/KOC (pH 7.4): 1166.21; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 69.26 cm3; (15)Molar Volume: 192.5 cm3; (16)Polarizability: 27.46×10-24 cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.638 g/cm3; (19)Flash Point: 220.2 °C; (20)Enthalpy of Vaporization: 69.75 kJ/mol; (21)Boiling Point: 440.4 °C at 760 mmHg; (22)Vapour Pressure: 5.9E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1nc2cc(ccc2c(n1)Cl)Br
(2) InChI: InChI=1/C11H8BrClN2O2/c1-2-17-11(16)10-14-8-5-6(12)3-4-7(8)9(13)15-10/h3-5H,2H2,1H3
(3) InChIKey: WNPLYNAOTKPPLG-UHFFFAOYAN