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1627-73-2

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Basic Information
CAS No.: 1627-73-2
Name: 2-BENZYLIDENEHYDRAZINE-1-CARBOTHIOAMIDE
Article Data: 96
Molecular Structure:
Molecular Structure of 1627-73-2 (2-BENZYLIDENEHYDRAZINE-1-CARBOTHIOAMIDE)
Formula: C8H9 N3 S
Molecular Weight: 179.246
Synonyms: Benzaldehyde,thiosemicarbazone (6CI,7CI,8CI); Benzalthiosemicarbazone; NSC 267
Density: 1.21g/cm3
Melting Point: 154 °C
Boiling Point: 316.5°Cat760mmHg
Flash Point: 145.2°C
Safety: Poison by ingestion. See also ALDEHYDES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 82.50000
LogP: 1.94490
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Chemistry

Product Name: Benzaldehyde thiosemicarbazone (CAS NO.1627-73-2)


Molecular Formula: C8H9N3S
Molecular Weight: 179.24g/mol
Mol File: 1627-73-2.mol
Einecs: 216-618-0
Melting Point: 154 °C
Boiling point: 316.5 °C at 760 mmHg
Flash Point: 145.2 °C
Density: 1.21 g/cm3
Surface Tension: 45.6 dyne/cm
Enthalpy of Vaporization: 55.79 kJ/mol
Vapour Pressure: 0.000408 mmHg at 25°C
XLogP3-AA: 1.9
H-Bond Donor: 2
H-Bond Acceptor: 1
Structure Descriptors of Benzaldehyde thiosemicarbazone (CAS NO.1627-73-2):
IUPAC Name: [(E)-benzylideneamino]thiourea
Canonical SMILES: C1=CC=C(C=C1)C=NNC(=S)N
Isomeric SMILES: C1=CC=C(C=C1)/C=N/NC(=S)N
InChI: InChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+ 
InChIKey: UYHCMAZIKNVDSX-UXBLZVDNSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 100mg/kg (100mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 2, Pg. 764, 1950.
rat LDLo oral 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 44, 1953.

Safety Profile

Poison by ingestion. See also ALDEHYDES. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Specification

 Benzaldehyde thiosemicarbazone ,its CAS NO. is 1627-73-2,the synonyms is 2-(Phenylmethylene)hydrazinecarbothioamide ; 4-07-00-00538 (Beilstein Handbook Reference) ; AI3-22958 ; BRN 2045550 ; EINECS 216-618-0 ; NSC 267 ; Hydrazinecarbothioamide, 2-(phenylmethylene)- (9CI) .