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Basic Information
CAS No.: 831-71-0
Name: 5-NITRO-2-FURALDEHYDE THIOSEMICARBAZONE
Article Data: 16
Molecular Structure:
Molecular Structure of 831-71-0 (5-NITRO-2-FURALDEHYDE THIOSEMICARBAZONE)
Formula: C6H6N4O3S
Molecular Weight: 214.205
Synonyms: SHCH-49;5-Nitrofurfural thiosemicarbazone;5-nitrofurancarboxaldehyde thiosemicarbazone;USAF EA-14;5-Nitro-2-furfural-thiosemicarbazon;5-Nitro-2-furfurylidene thiosemicarbazone;Benzazon VII;5-Nitro-furfural-thiosemicarbazon;5-Nitro-2-furfural thiosemicarbazone;5-Nitro-2-furaldehyde thiosemicarbazone;5-Nitro-2-furanaldehydthiosemicarbazon;Benzazone-VII;5-nitro-furan-2-carbaldehyde thiosemicarbazone;
Density: 1.68g/cm3
Boiling Point: 381.6°Cat760mmHg
Flash Point: 184.6°C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx. See also ALDEHYDES.
PSA: 141.46000
LogP: 1.96930
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Chemistry

Product Name: 5-Nitro-2-furaldehyde thiosemicarbazone (CAS NO.831-71-0)


Molecular Formula: C6H6N4O3S
Molecular Weight: 214.2g/mol
Mol File: 831-71-0.mol
Boiling point: 381.6 °C at 760 mmHg
Flash Point: 184.6 °C
Density: 1.68g/cm3
Surface Tension: 72 dyne/cm
Enthalpy of Vaporization: 62.99 kJ/mol
Vapour Pressure: 5.01E-06 mmHg at 25°C
XLogP3-AA: 1.6
H-Bond Donor: 2
H-Bond Acceptor: 3
IUPAC Name: [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
Canonical SMILES: C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=S)N
Isomeric SMILES: C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=S)N
InChI: InChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,
14)/b8-3+ 
InChIKey: XWUHTDIIQSYUDH-FPYGCLRLSA-N

Toxicity Data With Reference

1.    

mmo-sat 125 µg/L

     CHABA8    Chemical Abstracts. 93 (1980),108591c.
2.    

dnr-esc 10 mg/L

     FOMIAZ    Folia Microbiologica (Prague). (Academia, Vodickova 40, CS-112 29 Prague 1, 25 (1980),388.
3.    

orl-mus LD50:1500 mg/kg

     JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 39 (1950),313.
4.    

ipr-mus LD50:50 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. AD277-689 .

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx. See also ALDEHYDES.

Specification

 5-Nitro-2-furaldehyde thiosemicarbazone ,its CAS NO. is 831-71-0,the synonyms is 5-Nitro-2-furfural thiosemicarbazone ; 5-Nitro-2-furfurylidene thiosemicarbazone ; 5-Nitrofurfural thiosemicarbazone ; AI3-62410 ; Benzazon VII ; NSC 6458 ; SHCH-49 ; USAF EA-14 ; 2-Furaldehyde, 5-nitro-, thiosemicarbazone ; Hydrazinecarbothioamide, 2-((5-nitro-2-furanyl)methylene)- (9CI) .