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Basic Information
CAS No.: 13010-07-6
Name: N'-NITRO-N-NITROSO-N-PROPYLGUANIDINE
Article Data: 4
Molecular Structure:
Molecular Structure of 13010-07-6 (N'-NITRO-N-NITROSO-N-PROPYLGUANIDINE)
Formula: C4H9 N5 O3
Molecular Weight: 175.147
Synonyms: Guanidine,3-nitro-1-nitroso-1-propyl- (6CI,8CI); 1-Propyl-3-nitro-1-nitrosoguanidine;N-Nitroso-N-propyl-N'-nitroguanidine; N-Nitroso-N'-nitro-N-propylguanidine;N-Propyl-N-nitroso-N'-nitroguanidine; N-Propyl-N'-nitro-N-nitrosoguanidine; NSC33674; N'-Nitro-N-nitroso-N-propylguanidine
Density: 1.51g/cm3
Melting Point: 108-110 °C (dec.)(lit.)
Boiling Point: 295.8°Cat760mmHg
Flash Point: 132.7°C
Hazard Symbols:
Risk Codes: 45-46-11-23/24/25-36/37/38
Safety: Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS and NITRO COMPOUNDS.
PSA: 114.37000
LogP: 1.10970
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Chemistry

Molecule structure of 3-Nitro-1-nitroso-1-propylguanidine (CAS NO.13010-07-6) :

IUPAC Name: 2-nitro-1-nitroso-1-propylguanidine 
Molecular Weight: 175.14596 g/mol
Molecular Formula: C4H9N5O3 
Density: 1.51 g/cm3 
Melting Point: 108-110 °C (dec.)(lit.)
Boiling Point: 295.8 °C at 760 mmHg 
Flash Point: 132.7 °C
Index of Refraction: 1.594
Molar Refractivity: 39.28 cm3
Molar Volume: 115.7 cm3
Polarizability: 15.57*10-24 cm3
Surface Tension: 68.7 dyne/cm
 Enthalpy of Vaporization: 53.56 kJ/mol
Vapour Pressure: 0.00149 mmHg at 25 °C
XLogP3-AA: 0.7
H-Bond Donor: 1
H-Bond Acceptor: 7
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 175.070539
MonoIsotopic Mass: 175.070539
Topological Polar Surface Area: 114
Heavy Atom Count: 12
Complexity: 197
Canonical SMILES: CCCN(C(=N[N+](=O)[O-])N)N=O
Isomeric SMILES: CCCN(/C(=N/[N+](=O)[O-])/N)N=O
InChI: InChI=1S/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)
InChIKey: PVVCHFOAZOVDRK-UHFFFAOYSA-N
EINECS of 3-Nitro-1-nitroso-1-propylguanidine (CAS NO.13010-07-6) : 235-856-6

Toxicity Data With Reference

1.    

mmo-sat 100 mmol/plate

     IDZAAW    Idengaku Zasshi. Japanese Journal of Genetics. 50 (1975),403.
2.    

pic-esc 500 µg/L

     ESKHA5    Eisei Shikenjo Hokoku. Bulletin of the National Hygiene Sciences. 88 (1970),118.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS and NITRO COMPOUNDS.
 

Hazard Codes: FlammableF, ToxicT
Risk Statements: 45-46-11-23/24/25-36/37/38 
R45: May cause cancer 
R46: May cause heritable genetic damage 
R11: Highly flammable 
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed 
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 53-16-22-36/37/39-45 
S53: Avoid exposure - obtain special instructions before use 
S16: Keep away from sources of ignition 
S22: Do not breathe dust 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible)
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 3
RTECS: MF4643000
HazardClass: 4.1
PackingGroup: III

Specification

 3-Nitro-1-nitroso-1-propylguanidine (CAS NO.13010-07-6) is also called Propyl-N'-nitro-N-nitrosoguanidine ; CCRIS 1255 ; N'-Nitro-N-nitroso-N-propylguanidine ; N-Nitroso-N'-nitro-N-propylguanidine ; N-Propyl-N'-nitro-N-nitrosoguanidine ; NSC 33674 ; Guanidine, 3-nitro-1-nitroso-1-propyl- ; Guanidine, N'-nitro-N-nitroso-N-propyl- ; Guanidine, N'-nitro-N-nitroso-N-propyl- (9CI) ; N'-Nitro-N-nitroso-N-propylguanidine ; N-Propyl-N'-nitro-N-nitrosoguanidine .