-
Name
Benzoic acid, 3-[(6-amino-3-pyridazinyl)methyl]-, methyl ester
- EINECS
- CAS No. 874338-90-6
- Density 1.245 g/cm3
- Solubility
- Melting Point
- Formula C13H13N3O2
- Boiling Point 480.683 °C at 760 mmHg
- Molecular Weight 243.265
- Flash Point 244.509 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Methyl 3-[(6-amino-3-pyridazinyl)methyl]benzoate;
- PSA 78.10000
- LogP 2.01740
3-[(6-Amino-3-pyridazinyl)methyl]benzoic acid methyl ester Specification
The 3-[(6-Amino-3-pyridazinyl)methyl]benzoic acid methyl ester with the cas number 874338-90-6 is also called Methyl 3-[(6-amino-3-pyridazinyl)methyl]benzoate. The systematic name is methyl 3-[(6-aminopyridazin-3-yl)methyl]benzoate. Its molecular formula is C13H13N3O2.The properties of the chemical are: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 78.1Å2; (7)Index of Refraction: 1.61; (8)Molar Refractivity: 67.759 cm3; (9)Molar Volume: 195.456 cm3; (10)Polarizability: 26.862×10-24cm3; (11)Surface Tension: 57.106 dyne/cm; (12)Enthalpy of Vaporization: 74.523 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1)Cc2nnc(cc2)N
(2)InChI: InChI=1/C13H13N3O2/c1-18-13(17)10-4-2-3-9(7-10)8-11-5-6-12(14)16-15-11/h2-7H,8H2,1H3,(H2,14,16)
(3)InChIKey: FHLKSWUAONZQMA-UHFFFAOYAE
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