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CAS No.: | 94771-39-8 |
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Name: | 4-(IODOMETHYL)-AZULENE |
Molecular Structure: | |
Formula: | C11H9I |
Molecular Weight: | 268.09 |
Synonyms: | 4-(Iodomethyl)azulene; |
Density: | 1.689 g/cm3 |
Boiling Point: | 331.3 °C at 760 mmHg |
Flash Point: | 165.2 °C |
PSA: | 0.00000 |
LogP: | 3.72640 |
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The Azulene, 4-(iodomethyl)-, with CAS registry number 94771-39-8, has the systematic name of 4-(iodomethyl)azulene. Its molecular weight is 268.09. And the chemical formula of this chemical is C11H9I.
Physical properties of Azulene, 4-(iodomethyl)-: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.39; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1266.67; (6)ACD/BCF (pH 7.4): 1266.67; (7)ACD/KOC (pH 5.5): 5787.43; (8)ACD/KOC (pH 7.4): 5787.43; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 61.98 cm3; (15)Molar Volume: 158.6 cm3; (16)Polarizability: 24.57×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.689 g/cm3; (19)Flash Point: 165.2 °C; (20)Enthalpy of Vaporization: 55.12 kJ/mol; (21)Boiling Point: 331.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000303 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ICc2ccccc1cccc12
(2)InChI: InChI=1/C11H9I/c12-8-10-5-2-1-4-9-6-3-7-11(9)10/h1-7H,8H2
(3)InChIKey: FGSKQLOAIUDGNE-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H9I/c12-8-10-5-2-1-4-9-6-3-7-11(9)10/h1-7H,8H2
(5)Std. InChIKey: FGSKQLOAIUDGNE-UHFFFAOYSA-N