Benzoic acid,3-(5-pyrimidinyl)- supplier

Name
3-PYRIMIDIN-5-YL-BENZOIC ACID
EINECS
CAS No. 852180-74-6
Article Data2
CAS DataBase
Density 1.302 g/cm³
Solubility
Melting Point
Formula C₁₁H₈N₂O₂
Boiling Point 442.3 °C at 760 mmHg
Molecular Weight 200.197
Flash Point 221.3 °C
Transport Information
Appearance
Safety 26
Risk Codes 22-36
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Pyrimidin-5-yl-benzoic acid;3-(2-(Methylthio)pyrimidin-5-yl)benzoic acid;3-(2,4-Dimethoxypyrimidin-5-yl)benzoic acid;3-(2-Chloropyrimidin-5-yl)benzoic acid;
PSA 63.08000
LogP 1.84180

Benzoic acid,3-(5-pyrimidinyl)- Specification

The systematic name of Benzoic acid,3-(5-pyrimidinyl)- is 3-pyrimidin-5-ylbenzoic acid. With the CAS registry number 852180-74-6, it is also named as 3-(2,4-Dimethoxypyrimidin-5-yl)benzoic acid. The product's category is Pyrimidine. In addition, its molecular formula is C₁₁H₈N₂O₂ and its molecular weight is 200.19.

The other characteristics of Benzoic acid,3-(5-pyrimidinyl)- can be summarized as: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -1.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.59; (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: 221.3 °C; (20)Enthalpy of Vaporization: 73.75 kJ/mol; (21)Boiling Point: 442.3 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1cc(ccc1)c2cncnc2
(2)InChI: InChI=1/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
(3)InChIKey: URQRFVRGUHUTMI-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
(5)Std. InChIKey: URQRFVRGUHUTMI-UHFFFAOYSA-N

Product Name

3-PYRIMIDIN-5-YL-BENZOIC ACID

Benzoic acid,3-(5-pyrimidinyl)- Specification

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