16543-55-8

Molecule structure of N'-Nitrosonornicotine (CAS NO.16543-55-8) :

IUPAC Name: 3-(1-nitrosopyrrolidin-2-yl)pyridine 
Molecular Weight: 177.20314 g/mol
Molecular Formula: C₉H₁₁N₃O  
Density: 1.28 g/cm³ 
Melting Point 47 deg C
Boiling Point: 369.5 °C at 760 mmHg
Flash Point: 177.3 °C
Index of Refraction: 1.642
Molar Refractivity: 49.83 cm³
Molar Volume: 137.8 cm³
Polarizability: 19.75×10^-24 cm³
Surface Tension: 52.7 dyne/cm 
Enthalpy of Vaporization: 59.2 kJ/mol 
log P (octanol-water): 0.320
Water Solubility: 1.00E+06 mg/L 
Vapor Pressure: 5.12E-04 mm Hg
Henry's Law Constant: 1.69E-10 atm-m³/mole 
Atmospheric OH Rate Constant: 3.06E-11 cm³/molecule-sec
XLogP3-AA: 1.1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 177.090212
MonoIsotopic Mass: 177.090212
Topological Polar Surface Area: 45.6
Heavy Atom Count: 13
Complexity: 186
Canonical SMILES: C1CC(N(C1)N=O)C2=CN=CC=C2
InChI: InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
InChIKey: XKABJYQDMJTNGQ-UHFFFAOYSA-N

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 17 ,1978,p. 281.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 17 ,1978,p. 281.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Community Right-To-Know List. EPA Genetic Toxicology Program.

Confirmed carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data. Low toxicity by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x. See also N-NITROSO COMPOUNDS.
RIDADR 2810
HazardClass 6.1(b)
PackingGroup III

 N'-Nitrosonornicotine (CAS NO.16543-55-8) is also called 1'-Demethyl-1'-nitrosonicotine ; 1'-Desmethyl-1'-nitrosonicotine ; 1'-Nitroso-1'-demethylnicotine ; 1'-Nitrosonornicotine ; 1-Nitroso-2-(3-pyridyl)pyrrolidine ; 3-(1-Nitroso-2-pyrrolidinyl)pyridine ; CCRIS 1218 ; HSDB 5114 ; N-Nitrosonornicotine ; NNN ; Nicotine, 1'-demethyl-1'-nitroso- ; Nicotine, 1'-nitroso-1'-demethyl- ; Nitrosonornicotine ; Pyridine, 3-(1-nitroso-2-pyrrolidinyl)-, (S)- . N'-Nitrosonornicotine (CAS NO.16543-55-8) is white crystalline flakes or yellow oil that solidifies on standing in the cold. It is stable, but air and light sensitive. It is incompatible with oxidizing agents. A nitrated amine, nicotine derivative. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. When heated to decomposition it may emit toxic and hazardous fumes of NOx and COx. Flash point data for N'-Nitrosonornicotine (CAS NO.16543-55-8) are not available; however, N'-Nitrosonornicotine (CAS NO.16543-55-8) is probably combustible.