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216060-23-0

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Basic Information
CAS No.: 216060-23-0
Name: 4-(PYRAZIN-2-YL)BENZOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 216060-23-0 (4-(PYRAZIN-2-YL)BENZOIC ACID)
Formula: C11H8N2O2
Molecular Weight: 200.197
Synonyms: Benzoicacid, 4-pyrazinyl- (9CI);4-(Pyrazin-2-yl)benzoic acid;
Density: 1.303 g/cm3
Boiling Point: 396.413 °C at 760 mmHg
Flash Point: 193.544 °C
PSA: 63.08000
LogP: 1.84180
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Specification

The Benzoic acid,4-(2-pyrazinyl)-, with CAS registry number 216060-23-0, belongs to the following product categories: (1)Carboxylic Acids; (2)Phenyls & Phenyl-Het. It has the systematic name of 4-(pyrazin-2-yl)benzoic acid. Besides this, it is also called 4-(3,6-Dimethylpyrazin-2-yl)benzoic acid. And the chemical formula of this chemical is C11H8N2O2.

Physical properties of Benzoic acid,4-(2-pyrazinyl)-: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 63.08 Å2; (11)Index of Refraction: 1.62; (12)Molar Refractivity: 53.957 cm3; (13)Molar Volume: 153.695 cm3; (14)Polarizability: 21.39×10-24cm3; (15)Surface Tension: 61.871 dyne/cm; (16)Density: 1.303 g/cm3; (17)Flash Point: 193.544 °C; (18)Enthalpy of Vaporization: 68.203 kJ/mol; (19)Boiling Point: 396.413 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccc(c1nccnc1)cc2
(2)InChI: InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-7H,(H,14,15)
(3)InChIKey: DCCMRHMNLNXEDE-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-7H,(H,14,15)
(5)Std. InChIKey: DCCMRHMNLNXEDE-UHFFFAOYSA-N