Benzoic acid,3-(5-nitro-2-pyridinyl)- supplier

Name
3-(5-NITROPYRIDIN-2-YL)BENZOIC ACID
EINECS 604-604-1
CAS No. 864075-95-6
Article Data1
CAS DataBase
Density 1.417 g/cm³
Solubility
Melting Point
Formula C₁₂H₈N₂O₄
Boiling Point 477.3 °C at 760 mmHg
Molecular Weight 244.207
Flash Point 242.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(5-NITROPYRIDIN-2-YL)BENZOIC ACID
PSA 96.01000
LogP 2.87820

Benzoic acid,3-(5-nitro-2-pyridinyl)- Specification

The Benzoic acid,3-(5-nitro-2-pyridinyl)-, with CAS registry number 864075-95-6, has the systematic name of 3-(5-nitro-2-pyridyl)benzoic acid. Besides this, it is also called 3-(3-(Carbamoyl)pyridin-2-yl)benzoic acid. And the chemical formula of this chemical is C₁₂H₈N₂O₄.

Physical properties of Benzoic acid,3-(5-nitro-2-pyridinyl)-: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)#H bond acceptors: 6; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 96.01 Å²; (8)Index of Refraction: 1.644; (9)Molar Refractivity: 62.41 cm³; (10)Molar Volume: 172.3 cm³; (11)Polarizability: 24.74×10^-24cm³; (12)Surface Tension: 66.6 dyne/cm; (13)Density: 1.417 g/cm³; (14)Flash Point: 242.4 °C; (15)Enthalpy of Vaporization: 78.07 kJ/mol; (16)Boiling Point: 477.3 °C at 760 mmHg; (17)Vapour Pressure: 6.45E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)C(=O)O)c2ccc(cn2)[N+](=O)[O-]
(2)InChI: InChI=1/C12H8N2O4/c15-12(16)9-3-1-2-8(6-9)11-5-4-10(7-13-11)14(17)18/h1-7H,(H,15,16)
(3)InChIKey: NLHLQKGYMCYSQS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H8N2O4/c15-12(16)9-3-1-2-8(6-9)11-5-4-10(7-13-11)14(17)18/h1-7H,(H,15,16)
(5)Std. InChIKey: NLHLQKGYMCYSQS-UHFFFAOYSA-N

Product Name

3-(5-NITROPYRIDIN-2-YL)BENZOIC ACID

Benzoic acid,3-(5-nitro-2-pyridinyl)- Specification

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