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| CAS No.: | 114834-79-6 |
|---|---|
| Name: | 1-(trans-4-N-Butylcyclohexyl)-4-iodobenzene |
| Molecular Structure: | |
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| Formula: | C16H23I |
| Molecular Weight: | 342.26 |
| Synonyms: | 1-(TRANS-4-N-BUTYLCYCLOHEXYL)-4-IODOBENZENE;trans-1-(4-Butylcyclohexyl)-4-iodobenzene |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 363.642 °C at 760 mmHg |
| Flash Point: | 165.045 °C |
| PSA: | 0.00000 |
| LogP: | 5.75520 |
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Specification
The Benzene,1-(4-butylcyclohexyl)-4-iodo-, trans- (9CI), with its CAS registry number 114834-79-6, has the IUPAC name of 1-(4-butylcyclohexyl)-4-iodobenzene. Besides, this chemical has the molecular foumula of C16H23I and the molecular weight of 342.26.
The characteristics of Benzene,1-(4-butylcyclohexyl)-4-iodo-, trans- (9CI) are as follows: (1)ACD/LogP: 7.99; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.987; (4)ACD/LogD (pH 7.4): 7.987; (5)ACD/BCF (pH 5.5): 692112.313; (6)ACD/BCF (pH 7.4): 692112.313; (7)ACD/KOC (pH 5.5): 527191.813; (8)ACD/KOC (pH 7.4): 527191.813; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 83.614 cm3; (15)Molar Volume: 263.296 cm3; (16)Polarizability: 33.147×10-24cm3; (17)Surface Tension: 37.816 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 165.045 °C; (20)Enthalpy of Vaporization: 58.573 kJ/mol; (21)Boiling Point: 363.642 °C at 760 mmHg; (22)Exact Mass: 342.084444; (23)MonoIsotopic Mass: 342.084444; (24)Heavy Atom Count: 17; (25)Complexity: 198; (26)Covalently-Bonded Unit Count: 1; (27)Feature 3D Hydrophobe Count: 2; (28)Feature 3D Ring Count: 2.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCCCC1CCC(CC1)C2=CC=C(C=C2)I
(2)InChI: InChI=1S/C16H23I/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h9-14H,2-8H2,1H3
(3)InChIKey: WSVCQFMWNNGAEB-UHFFFAOYSA-N