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5029-46-9

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Basic Information
CAS No.: 5029-46-9
Name: 4,4,4-trinitrobutanoic acid
Article Data: 1
Molecular Structure:
Molecular Structure of 5029-46-9 (4,4,4-trinitrobutanoic acid)
Formula: C4H5N3O8
Molecular Weight: 223.099
Density: 1.748g/cm3
Boiling Point: 347.4°Cat760mmHg
Flash Point: 156.4°C
Hazard Symbols: A poison by inhalation. Moderately toxic by ingestion.
Safety: A poison by inhalation and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
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Chemistry

Molecular Structure of 4,4,4-Trinitrobutyric acid (CAS NO. 5029-46-9):

IUPAC Name:  4,4,4-trinitrobutanoic acid
Empirical Formula:  C4H5N3O8 
Molecular Weight:  223.0978  
H bond acceptors:  11
H bond donors:  1
Freely Rotating Bonds:  6
Polar Surface Area:  163.76 Å2
Index of Refraction:  1.542
Molar Refractivity:  40.17 cm3
Molar Volume:  127.5 cm3
Surface Tension:  81.9 dyne/cm 
Density:  1.748 g/cm3 
Flash Point:  156.4 °C 
Enthalpy of Vaporization:  65.01 kJ/mol 
Boiling Point:  347.4 °C at 760 mmHg 
Vapour Pressure:  9.48E-06 mmHg at 25°C 
Index of Refraction:  1.542

Toxicity Data With Reference

1.    

orl-rat LD50:708 mg/kg

     STGNBT    Spravochnik po Toksikologii i Gigienicheskim Normativam (PDK) Potentsialno Opasnykh Khimicheskikh Veshchestv Kushneva, V.S., andR.B. Gorshkova, eds.Moscow, Russia.: Izdat1999,134.
2.    

ihl-rat LC :>30 mg/m3

     STGNBT    Spravochnik po Toksikologii i Gigienicheskim Normativam (PDK) Potentsialno Opasnykh Khimicheskikh Veshchestv Kushneva, V.S., andR.B. Gorshkova, eds.Moscow, Russia.: Izdat1999,134.
3.    

orl-mus LD50:728 mg/kg

     STGNBT    Spravochnik po Toksikologii i Gigienicheskim Normativam (PDK) Potentsialno Opasnykh Khimicheskikh Veshchestv Kushneva, V.S., andR.B. Gorshkova, eds.Moscow, Russia.: Izdat1999,134.
4.    

ihl-mus LC :>30 mg/m3

     STGNBT    Spravochnik po Toksikologii i Gigienicheskim Normativam (PDK) Potentsialno Opasnykh Khimicheskikh Veshchestv Kushneva, V.S., andR.B. Gorshkova, eds.Moscow, Russia.: Izdat1999,134.
5.    

ipr-mus LD50:100 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .

Safety Profile

A poison by inhalation and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.

Specification

 4,4,4-Trinitrobutyric acid , its CAS number is 5029-46-9, it can be called gamma,gamma,gamma-Trinitrobutyric acid ; Butyric acid, 4,4,4-trinitro- ;Butyric acid, 4,4,4-trinitro- (8CI) ; 5029-46-9 [RN] ; 4,4,4-Trinitrobutyric acid ; butanoic acid, 4,4,4-trinitro- ; 4,4,4-Trinitrobutanoic acid .