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101002-44-2

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Basic Information
CAS No.: 101002-44-2
Name: 4'-ETHYLBIPHENYL-4-CARBOXALDEHYDE
Article Data: 15
Molecular Structure:
Molecular Structure of 101002-44-2 (4'-ETHYLBIPHENYL-4-CARBOXALDEHYDE)
Formula: C15H14O
Molecular Weight: 210.276
Synonyms: 4,4'-Ethylbiphenylaldehyde;
Density: 1.055 g/cm3
Boiling Point: 349.1 °C at 760 mmHg
Flash Point: 182.3 °C
PSA: 17.07000
LogP: 3.72850
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Specification

The [1,1'-Biphenyl]-4-carboxaldehyde,4'-ethyl-, with its CAS registry number 101002-44-2, has the systematic name of 4'-ethylbiphenyl-4-carbaldehyde. And it has the molecular formula of C15H14O and the molecular weight of 210.27. Besides, it belongs to the product categories which include Biphenyl Derivatives.

The characteristics of [1,1'-Biphenyl]-4-carboxaldehyde,4'-ethyl- are as follows: (1)ACD/LogP: 4.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.82; (4)ACD/LogD (pH 7.4): 4.82; (5)ACD/BCF (pH 5.5): 2705.7; (6)ACD/BCF (pH 7.4): 2705.7; (7)ACD/KOC (pH 5.5): 9963.71; (8)ACD/KOC (pH 7.4): 9963.71; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 67.14 cm3; (15)Molar Volume: 199.2 cm3; (16)Polarizability: 26.61×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.055 g/cm3; (19)Flash Point: 182.3 °C; (20)Enthalpy of Vaporization: 59.36 kJ/mol; (21)Boiling Point: 349.1 °C at 760 mmHg; (22)Vapour Pressure: 4.81E-05 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=Cc2ccc(c1ccc(cc1)CC)cc2
(2)InChI:InChI=1/C15H14O/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-11H,2H2,1H3 
(3)InChIKey:BKSIRMWDRXUHEK-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C15H14O/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-11H,2H2,1H3
(5)Std. InChIKey:BKSIRMWDRXUHEK-UHFFFAOYSA-N