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27134-26-5

27134-26-5 structural image
Product Name: Chloroaniline
Formula: C6H6ClN
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description O-chloroaniline is a clear amber liquid with an amine odor. Occurs in both alpha and beta forms. (NTP, 1992)
Color/Form Amber liquid
Odor Characteristic sweet odor
Boiling Point 406 to 410 °F at 760 mmHg (NTP, 1992)
Melting Point 28.5 °F (NTP, 1992)
Flash Point 208 °F (NTP, 1992)
Solubility less than 1 mg/mL at 68 °F (NTP, 1992)
Density 1.213 at 68 °F (NTP, 1992) - Denser than water; will sink
Vapor Density 4.4 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure 1 mmHg at 115.3 °F ; 5 mmHg at 162.1 °F; 760 mmHg at 407.8 °F (NTP, 1992)
LogP log Kow = 1.90
Henry's Law Constant Henry's Law constant= 5.39X10-6 (atm-cu m)/mol at 25 °C /Estimated/
Stability/Shelf Life Darkens on exposure to air.
Autoignition Temperature >/=500 °C
Decomposition When heated to decomposition, it emits toxic fumes of /hydrogen chloride and nitrogen oxides/.
Viscosity 2.9157 cP at 20 °C
Heat of Vaporization 13.565 kcal/mol at 25 °C; 10.60 kcal/mol at boiling point
Surface Tension 43.66 dynes/cm at 20 °C
Ionization Efficiency Positive
Refractive Index Index of refraction = 1.5895 at 20 °C/D
Dissociation Constants pKa = 2.661 at 25 °C (conjugate acid)
Kovats Retention Index 1095.4 1144 1093 1095 1097 1093 1093 1092 1094 1094
Other Experimental Properties Antoine coefficients: A= 4.15776, B= 1646.915, C= -85.259; Temperature range= 46.3-208.3 °C
Chemical Classes Nitrogen Compounds -> Amines, Aromatic

COMPUTED DESCRIPTORS

Molecular Weight 127.57 g/mol
XLogP3 1.9
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 0
Exact Mass 127.0188769 g/mol
Monoisotopic Mass 127.0188769 g/mol
Topological Polar Surface Area 26 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 74.9
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

O-chloroaniline is a clear amber liquid with an amine odor. Occurs in both alpha and beta forms. (NTP, 1992)