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1530-04-7

Basic Information
CAS No.: 1530-04-7
Name: 1,1-DIPHENYLHEXANE
Article Data: 12
Molecular Structure:
Molecular Structure of 1530-04-7 (1,1-DIPHENYLHEXANE)
Formula: C18H22
Molecular Weight: 238.373
Synonyms: Hexane,1,1-diphenyl- (6CI,8CI);1,1-Diphenylhexane;
Density: 0.945 g/cm3
Melting Point: -11.54°C
Boiling Point: 331.4 °C at 760 mmHg
Flash Point: 162.4 °C
Hazard Symbols: Xn,T,Xi,F
Risk Codes: R10; R20/21/22; R36/37/38
PSA: 0.00000
LogP: 5.39880
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Specification

The Benzene,1,1'-hexylidenebis-, with the CAS registry number 1530-04-7, is also known as 1,1-Diphenylhexane. This chemical's molecular formula is C18H22 and molecular weight is 238.36728. Its IUPAC name is called 1-phenylhexylbenzene. You should keep container tightly closed in a cool, dry and well-ventilated place.

Physical properties of Benzene,1,1'-hexylidenebis-: (1)ACD/LogP: 6.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.68; (4)ACD/LogD (pH 7.4): 6.68; (5)ACD/BCF (pH 5.5): 70253.31; (6)ACD/BCF (pH 7.4): 70253.31; (7)ACD/KOC (pH 5.5): 102523.8; (8)ACD/KOC (pH 7.4): 102523.8; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.536; (11)Molar Refractivity: 78.73 cm3; (12)Molar Volume: 252.1 cm3; (13)Surface Tension: 35.6 dyne/cm; (14)Density: 0.945 g/cm3; (15)Flash Point: 162.4 °C; (16)Enthalpy of Vaporization: 55.13 kJ/mol; (17)Boiling Point: 331.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000301 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(1-benzenesulfonyl-1-ethyl-4,4-diphenyl-butylsulfanyl)-pyridine. This reaction will need reagent R-nickel and solvent ethanol, H2O. The reaction time is 2 days. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(C1=CC=CC=C1)C2=CC=CC=C2
(2)InChI: InChI=1S/C18H22/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
(3)InChIKey: BXINIXQKBCSKKR-UHFFFAOYSA-N