4-(Pyrimidin-2-yl)benzoic acid supplier

Name
4-(Pyrimidin-2-yl)benzoic acid
EINECS
CAS No. 199678-12-1
Article Data6
CAS DataBase
Density 1.302 g/cm³
Solubility
Melting Point 238 °C
Formula C₁₁H₈N₂O₂
Boiling Point 301.5 °C at 760 mmHg
Molecular Weight 200.197
Flash Point 136.2 °C
Transport Information
Appearance
Safety
Risk Codes Harmful:;
Molecular Structure
Hazard Symbols Xn
Synonyms 4-(Pyrimidin-2-yl)benzoicacid;
PSA 63.08000
LogP 1.84180

4-(Pyrimidin-2-yl)benzoic acid Specification

The 4-(Pyrimidin-2-yl)benzoic acid, with the CAS registry number 199678-12-1, is also known as Benzoic acid,4-(2-pyrimidinyl)-. It belongs to the product categories of Quinazoline and Pharmacetical. This chemical's molecular formula is C₁₁H₈N₂O₂ and molecular weight is 200.19. What's more, its IUPAC name is 4-Pyrimidin-2-ylbenzoic acid and systematic name is called 4-(Pyrimidin-2-yl)benzoic acid.

Physical properties about 4-(Pyrimidin-2-yl)benzoic acid are: (1) ACD/LogP: 2.42; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.46; (4) ACD/LogD (pH 7.4): -0.66; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 5.42; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 52.08 Å²; (13) Index of Refraction: 1.619; (14) Molar Refractivity: 53.95 cm³; (15) Molar Volume: 153.6 cm³; (16) Surface Tension: 61.8 dyne/cm; (17) Density: 1.302 g/cm³; (18) Flash Point: 136.2 °C; (19) Enthalpy of Vaporization: 57.2 kJ/mol; (20) Boiling Point: 301.5 °C at 760 mmHg; (21) Vapour Pressure: 0.000464 mmHg at 25 °C; (22) Melting Point: 238 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccc(c1ncccn1)cc2
(2) InChI: InChI=1/C11H8N2O2/c14-11(15)9-4-2-8(3-5-9)10-12-6-1-7-13-10/h1-7H,(H,14,15)
(3) InChIKey: WNDAEOTYLPWXPN-UHFFFAOYAH

Product Name

4-(Pyrimidin-2-yl)benzoic acid

4-(Pyrimidin-2-yl)benzoic acid Specification

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