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29147-90-8

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Basic Information
CAS No.: 29147-90-8
Name: 4-DECYLOXY-BENZONITRILE
Article Data: 6
Molecular Structure:
Molecular Structure of 29147-90-8 (4-DECYLOXY-BENZONITRILE)
Formula: C17H25NO
Molecular Weight: 259.392
Synonyms: Benzonitrile,p-(decyloxy)- (8CI);4-Decyloxybenzonitrile;4-(decyloxy)benzonitrile;
Density: 0.96 g/cm3
Boiling Point: 385.2 °C at 760 mmHg
Flash Point: 162.2 °C
Solubility: at 25 deg C (mg/L): 56.66
PSA: 33.02000
LogP: 5.07778
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Specification

The Benzonitrile,4-(decyloxy)-, with the CAS registry number 29147-90-8, has the systematic name of 4-(decyloxy)benzonitrile. It belongs to the product categories: Anisoles, Alkyloxy Compounds & Phenylacetates. And the molecular formula of the chemical is C17H25NO.

The characteristics of Benzonitrile,4-(decyloxy)- are as followings: (1)ACD/LogP: 6.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.65; (4)ACD/LogD (pH 7.4): 6.65; (5)ACD/BCF (pH 5.5): 66970.7; (6)ACD/BCF (pH 7.4): 66970.7; (7)ACD/KOC (pH 5.5): 99071.62; (8)ACD/KOC (pH 7.4): 99071.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 79.36 cm3; (15)Molar Volume: 270 cm3; (16)Polarizability: 31.46×10-24cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 162.2 °C; (20)Enthalpy of Vaporization: 63.4 kJ/mol; (21)Boiling Point: 385.2 °C at 760 mmHg; (22)Vapour Pressure: 3.88E-06 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(OCCCCCCCCCC)cc1
(2)InChI: InChI=1/C17H25NO/c1-2-3-4-5-6-7-8-9-14-19-17-12-10-16(15-18)11-13-17/h10-13H,2-9,14H2,1H3
(3)InChIKey: SNZPHYPGLGYDBO-UHFFFAOYAL