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79668-76-1

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Basic Information
CAS No.: 79668-76-1
Name: 3-(3-Chloro-propoxy)aniline
Article Data: 5
Molecular Structure:
Molecular Structure of 79668-76-1 (3-(3-Chloro-propoxy)aniline)
Formula: C9H12ClNO
Molecular Weight: 185.653
Synonyms: 3-(3-CHLORO-PROPOXY)ANILINE
Density: 1.159 g/cm3
Boiling Point: 332.3 °C at 760 mmHg
Flash Point: 154.8 °C
PSA: 35.25000
LogP: 2.85770
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    3-(3-Chloro-propoxy)aniline

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Specification

The 3-(3-Chloro-propoxy)aniline is an organic compound with the formula C9H12ClNO. With the CAS registry number 79668-76-1, the systematic name of this chemical is 3-(3-chloropropoxy)aniline.

Physical properties about 3-(3-Chloro-propoxy)aniline are: (1)ACD/LogP: 1.73; (2)ACD/LogD (pH 5.5): 1.71; (3)ACD/LogD (pH 7.4): 1.73; (4)ACD/BCF (pH 5.5): 11.7; (5)ACD/BCF (pH 7.4): 12.23; (6)ACD/KOC (pH 5.5): 199.86; (7)ACD/KOC (pH 7.4): 208.84; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 35.25 Å2; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 51.28 cm3; (14)Molar Volume: 160.1 cm3; (15)Polarizability: 20.32×10-24cm3; (16)Surface Tension: 42 dyne/cm; (17)Density: 1.159 g/cm3; (18)Flash Point: 154.8 °C; (19)Enthalpy of Vaporization: 57.5 kJ/mol; (20)Boiling Point: 332.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000147 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cccc(OCCCCl)c1
(2)InChI: InChI=1/C9H12ClNO/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7H,2,5-6,11H2
(3)InChIKey: FSVLCLYVKABINE-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H12ClNO/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7H,2,5-6,11H2
(5)Std. InChIKey: FSVLCLYVKABINE-UHFFFAOYSA-N