4-(Pyrimidin-5-yl)benzoic acid supplier

Name
4-(Pyrimidin-5-yl)benzoic acid
EINECS
CAS No. 216959-91-0
Article Data5
CAS DataBase
Density 1.303 g/cm³
Solubility
Melting Point 316-317 °C
Formula C₁₁H₈N₂O₂
Boiling Point 419.5 °C at 760 mmHg
Molecular Weight 200.197
Flash Point 207.5 °C
Transport Information
Appearance
Safety 22-26-36/37/39
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 4-(5-PYRIMIDINYL)BENZOIC ACID;4-PYRIMIDIN-5-YL-BENZOIC ACID;AKOS BAR-0646;4-Pyrimidin-5-yl-benzoicacid95%;4-(2-(Methylthio)pyrimidin-5-yl)benzoic acid;4-(2,4-Dimethoxypyrimidin-5-yl)benzoic acid;4-(2-Chloropyrimidin-5-yl)benzoic acid;4-(2-Methoxypyrimidin-5-yl)benzoic acid
PSA 63.08000
LogP 1.84180

4-(Pyrimidin-5-yl)benzoic acid Specification

This chemical is called Benzoic acid, 4-(5-pyrimidinyl)-, and its systematic name is 4-pyrimidin-5-ylbenzoic acid. With the molecular formula of C₁₁H₈N₂O₂, its molecular weight is 200.19. The CAS registry number of this chemical is 216959-91-0.

Other characteristics of the Benzoic acid, 4-(5-pyrimidinyl)- can be summarised as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.26; (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)Polarizability: 21.39×10^-24cm³; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.302 g/cm³; (19)Flash Point: 207.5 °C; (20)Enthalpy of Vaporization: 70.97 kJ/mol; (21)Boiling Point: 419.5 °C at 760 mmHg; (22)Vapour Pressure: 8.69E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2ccc(c1cncnc1)cc2
2.InChI: InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
3.InChIKey: CCBKADQVSXLSDN-UHFFFAOYAK

Product Name

4-(Pyrimidin-5-yl)benzoic acid

4-(Pyrimidin-5-yl)benzoic acid Specification

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