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50735-74-5

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Basic Information
CAS No.: 50735-74-5
Name: 2,2-DICHLOROOCTANAL
Article Data: 2
Molecular Structure:
Molecular Structure of 50735-74-5 (2,2-DICHLOROOCTANAL)
Formula: C8H14Cl2O
Molecular Weight: 197.105
Synonyms: 2,2-Dichlorooctanal;a,a-Dichlorooctanal;
Density: 1.09 g/cm3
Boiling Point: 217.9 °C at 760 mmHg
Flash Point: 87.1 °C
Appearance: clear colourless to slightly yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
PSA: 17.07000
LogP: 3.32960
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Specification

The Octanal, 2,2-dichloro-, with the CAS registry number 50735-74-5, has the systematic name of 2,2-dichlorooctanal. It is a kind of clear colourless to slightly yellow liquid, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H14Cl2O.

The characteristics of Octanal, 2,2-dichloro- are as followings: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 294.95; (6)ACD/BCF (pH 7.4): 294.95; (7)ACD/KOC (pH 5.5): 2039.14; (8)ACD/KOC (pH 7.4): 2039.14; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 48.96 cm3; (15)Molar Volume: 180.7 cm3; (16)Polarizability: 19.41×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 87.1 °C; (20)Enthalpy of Vaporization: 45.43 kJ/mol; (21)Boiling Point: 217.9 °C at 760 mmHg; (22)Vapour Pressure: 0.129 mmHg at 25°C. 

Preparation of Octanal, 2,2-dichloro-: This chemical can be prepared by octan-1-ol. The reaction will need reagent Cl2, and the menstruum dimethylformamide and CHCl3. The reaction temperature is 65-70°C, and the yield is about 67%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(Cl)(C=O)CCCCCC
(2)InChI: InChI=1/C8H14Cl2O/c1-2-3-4-5-6-8(9,10)7-11/h7H,2-6H2,1H3
(3)InChIKey: TUVHNFBPILFQME-UHFFFAOYAA