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6965-76-0

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Basic Information
CAS No.: 6965-76-0
Name: [3-chloro-1-(1-methylethoxy)propyl]benzene
Molecular Structure:
Molecular Structure of 6965-76-0 ([3-chloro-1-(1-methylethoxy)propyl]benzene)
Formula: C12H17ClO
Molecular Weight: 212.719
Synonyms: NSC 63372;[3-chloro-1-(propan-2-yloxy)propyl]benzene;(3-chloro-1-propan-2-yloxypropyl)benzene;(3-Chloro-1-(1-methylethoxy)propyl)benzene;(3-Chloro-1-isopropoxypropyl)benzene;3-Chloro-1-phenylpropyl isopropyl ether;benzene, [3-chloro-1-(1-methylethoxy)propyl]-;
EINECS: 230-171-9
Density: 1.026 g/cm3
Boiling Point: 270.8 °C at 760 mmHg
Flash Point: 121.1 °C
PSA: 9.23000
LogP: 3.78160
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Specification

The Benzene,[3-chloro-1-(1-methylethoxy)propyl]-, with the CAS registry number 6965-76-0 and EINECS registry number 230-171-9, has the systematic name of [3-chloro-1-(propan-2-yloxy)propyl]benzene. And the molecular formula of the chemical is C12H17ClO.

The characteristics of Benzene,[3-chloro-1-(1-methylethoxy)propyl]- are as followings: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 427.73; (6)ACD/BCF (pH 7.4): 427.73; (7)ACD/KOC (pH 5.5): 2660.7; (8)ACD/KOC (pH 7.4): 2660.7; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 60.88 cm3; (15)Molar Volume: 207.1 cm3; (16)Polarizability: 24.13×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 1.026 g/cm3; (19)Flash Point: 121.1 °C; (20)Enthalpy of Vaporization: 48.85 kJ/mol; (21)Boiling Point: 270.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0111 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCCC(OC(C)C)c1ccccc1
(2)InChI: InChI=1/C12H17ClO/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
(3)InChIKey: TZGSPUYRMKYMEN-UHFFFAOYAC