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Basic Information
CAS No.: 3999-10-8
Name: 5-phenyl-2H-tetrazole
Article Data: 192
Molecular Structure:
Molecular Structure of 3999-10-8 (5-phenyl-2H-tetrazole)
Formula: N/A
Molecular Weight: 146.151
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Chemistry

Molecule structure of 5-Phenyl tetrazole (CAS NO.3999-10-8):

IUPAC Name: 5-Phenyl-2H-tetrazole 
Molecular Weight: 146.14934 g/mol
Molecular Formula: C7H6N4 
Density: 1.296 g/cm3 
Melting Point: 216 °C (dec.)(lit.)
Boiling Point: 330.5 °C at 760 mmHg 
Flash Point: 161.3 °C
Index of Refraction: 1.619
Molar Refractivity: 39.55 cm3
Molar Volume: 112.7 cm3
Surface Tension: 67.1 dyne/cm 
Enthalpy of Vaporization: 57.31 kJ/mol
Vapour Pressure: 0.000165 mmHg at 25 °C 
Storage Temp.: flammables area
XLogP3-AA: 1.1
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 146.059246
MonoIsotopic Mass: 146.059246
Topological Polar Surface Area: 54.5
Heavy Atom Count: 11
Canonical SMILES: C1=CC=C(C=C1)C2=NNN=N2
InChI: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
EINECS: 241-950-8
Product Categories: Miscellaneous; Building Blocks; Heterocyclic Building Blocks; Tetrazoles

Uses

 5-Phenyl tetrazole (CAS NO.3999-10-8) is used as intermediates of angiotensin converting enzyme inhibitor drugs.

Toxicity Data With Reference

 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 890mg/kg (890mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 National Technical Information Service. Vol. OTS0570992,
rat LD50 oral 1901mg/kg (1901mg/kg)   National Technical Information Service. Vol. OTS0570992,

Safety Profile

Hazard Codes: HarmfulXn, IrritantXi, FlammableF
Risk Statements: 22-44-11-36/37/38 
R22:Harmful if swallowed. 
R44:Risk of explosion if heated under confinement.
R11:Highly flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36-37/39-26-16 
S36:Wear suitable protective clothing. 
S37/39:Wear suitable gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S16:Keep away from sources of ignition.
WGK Germany: 3
RTECS: XF7538750
Hazard Note: Irritant

Specification

 5-Phenyl tetrazole (CAS NO.3999-10-8) is also named as 2H-Tetrazole, 5-phenyl- ; 5-Phenyl-1H-tetrazole ; 5-Phenyl-2H-tetrazole ; 5-Phenyltetrazole ; 5-Phenyltetrazole (VAN) ; Expandex 5PT ; Expandex OX 5PT ; Kempore 50XPT ; MA 1623 ; NSC 11138 ; Phenyltetrazole ; Tetrazole, 5-phenyl- (6CI) . 5-Phenyl tetrazole (CAS NO.3999-10-8) is white to almost white crystalline powder.