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| CAS No.: | 945761-94-4 |
|---|---|
| Name: | 7-IODO (1H)INDAZOLE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C7H5IN2 |
| Molecular Weight: | 244.03 |
| Synonyms: | 7-iodo-1H-indazole; |
| Density: | 2.082 g/cm3 |
| Boiling Point: | 358.2 °C at 760 mmHg |
| Flash Point: | 170.4 °C |
| PSA: | 28.68000 |
| LogP: | 2.16750 |
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Specification
The 1H-Indazole,7-iodo-, with the CAS registry number 945761-94-4, has the systematic name and IUPAC name of 7-iodo-1H-indazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5IN2.
The characteristics of 1H-Indazole,7-iodo- are as followings: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 86.56; (6)ACD/BCF (pH 7.4): 86.56; (7)ACD/KOC (pH 5.5): 847.87; (8)ACD/KOC (pH 7.4): 847.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.787; (14)Molar Refractivity: 49.52 cm3; (15)Molar Volume: 117.1 cm3; (16)Polarizability: 19.63×10-24cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 2.082 g/cm3; (19)Flash Point: 170.4 °C; (20)Enthalpy of Vaporization: 57.99 kJ/mol; (21)Boiling Point: 358.2 °C at 760 mmHg; (22)Vapour Pressure: 5.35E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2cn[nH]c2c(c1)I
(2)InChI: InChI=1/C7H5IN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
(3)InChIKey: JBCFWHAFVDMAEU-UHFFFAOYAM