Benzoic acid,3-(2-pyrimidinyl)- supplier

Name
3-(PYRIMIDIN-2-YL)BENZOIC ACID
EINECS
CAS No. 579476-26-9
Density 1.303 g/cm³
Solubility
Melting Point
Formula C₁₁H₈N₂O₂
Boiling Point 319.584 °C at 760 mmHg
Molecular Weight 200.197
Flash Point 147.08 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xi
Synonyms 3-(Pyrimidin-2-yl)benzoicacid;3-Pyrimidin-2-yl-benzoic acid;
PSA 63.08000
LogP 1.84180

Benzoic acid,3-(2-pyrimidinyl)- Specification

The CAS register number of Benzoic acid,3-(2-pyrimidinyl)- is 579476-26-9. It also can be called as 3-Pyrimidin-2-yl-benzoic acid and the systematic name about this chemical is 3-(pyrimidin-2-yl)benzoic acid. The molecular formula about this chemical is C₁₁H₈N₂O₂ and the molecular weight is 200.19. It belongs to the following product categories which include Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het and so on.

Physical properties about Benzoic acid,3-(2-pyrimidinyl)- are: (1)ACD/LogP: 1.24 ; (2)ACD/LogD (pH 5.5): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12; (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: 63.08Å²; (11)Index of Refraction: 1.62; (12)Molar Refractivity: 53.957 cm³; (13)Molar Volume: 153.695 cm³; (14)Polarizability: 21.39x10^-24cm³; (15)Surface Tension: 61.871 dyne/cm; (16)Enthalpy of Vaporization: 59.245 kJ/mol; (17)Boiling Point: 319.584 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc(ccc1)c2ncccn2
(2)InChI: InChI=1/C11H8N2O2/c14-11(15)9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,(H,14,15)
(3)InChIKey: KLTNGIZIUGYITR-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C11H8N2O2/c14-11(15)9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,(H,14,15)
(5)Std. InChIKey: KLTNGIZIUGYITR-UHFFFAOYSA-N

Product Name

3-(PYRIMIDIN-2-YL)BENZOIC ACID

Benzoic acid,3-(2-pyrimidinyl)- Specification

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