Heptylbenzene (1078-71-3)

The 1-Phenylheptane with the CAS number 1078-71-3 is also called Benzene, heptyl-. Both the systematic name and IUPAC name are heptylbenzene. Its molecular formula is C₁₃H₂₀. The EINECS registry number is 214-084-3. The product category is Pharmaceutical Intermediates.

The properties of the chemical are: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 16924.29; (6)ACD/BCF (pH 7.4): 16924.29; (7)ACD/KOC (pH 5.5): 37013.03; (8)ACD/KOC (pH 7.4): 37013.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 58.96 cm³; (15)Molar Volume: 204.7 cm³; (16)Polarizability: 23.37×10^-24cm³; (17)Surface Tension: 30.8 dyne/cm; (18)Enthalpy of Vaporization: 46.33 kJ/mol; (19)Vapour Pressure: 0.0443 mmHg at 25°C.

Preparation: This chemical can be prepared by 1-phenyl-heptan-3-ol. This reaction needs reagent DEAD, PPh₃, o-nitrobenzenesulfonylhydrazine, neopentyl alcohol and solvent various solvent(s). The yield is 80%.

While using this chemical, you should be very cautious. This chemical is very toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should take the following instructions. Firstly, you should not breathe vapour. Secondly, you should avoid this chemical contact with skin and eyes. Thirdly, This material and its container must be disposed of as hazardous waste. Finally, you should avoid this chemical release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccccc1CCCCCCC
(2)InChI: InChI=1/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
(3)InChIKey: LBNXAWYDQUGHGX-UHFFFAOYAS