Basic Information | Post buying leads | Suppliers |
Name |
5-Iodo-1H-1,2,4-triazole-3-carboxylic acid |
EINECS | N/A |
CAS No. | 36033-56-4 | Density | 2.691 g/cm3 |
PSA | 78.87000 | LogP | 0.10750 |
Solubility | N/A | Melting Point |
N/A |
Formula | C3H2IN3O2 | Boiling Point | 508.206 °C at 760 mmHg |
Molecular Weight | 238.9714 | Flash Point | 261.154 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-1,2,4-Triazole-3-carboxylic acid, 5-iodo-; |
The IUPAC name of this chemical is 5-Iodo-1H-1,2,4-triazole-3-carboxylic acid. With the CAS registry number 36033-56-4, it is also named as 1H-1,2,4-Triazole-3-carboxylic acid,5-iodo-. In addition, the formula is C3H2IN3O2 and the molecular weight is 238.9714.
Physical properties about 5-Iodo-1H-1,2,4-triazole-3-carboxylic acid are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.87 Å2; (11)Index of Refraction: 1.765; (12)Molar Refractivity: 36.705 cm3; (13)Molar Volume: 88.806 cm3; (14)Polarizability: 14.551 ×10-24cm3; (15)Surface Tension: 118.352 dyne/cm; (16)Density: 2.691 g/cm3; (17)Flash Point: 261.154 °C; (18)Enthalpy of Vaporization: 81.97 kJ/mol; (19)Boiling Point: 508.206 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1(nc([nH]n1)I)C(=O)O
(2)InChI: InChI=1/C3H2IN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
(3)InChIKey: VCGRXXVCZWEAOO-UHFFFAOYAF