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18039-42-4

Name 5-Phenyltetrazole
CAS 18039-42-4
EINECS(EC#) 241-950-8
Molecular Formula C7H6N4
MDL Number MFCD01451271
Molecular Weight 146.15
MOL File 18039-42-4.mol
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Chemical Properties

Appearance white to almost white crystalline powder
Melting point  216 °C (dec.)(lit.)
Boiling point  255.75°C (rough estimate)
density  1.2955 (rough estimate)
refractive index  1.6530 (estimate)
storage temp.  Flammables area
solubility  DMSO, Methanol (Slightly)
form  Crystalline Powder
pka 4.28±0.10(Predicted)
color  White to almost white
Detection Methods HPLC,NMR
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
SMILES N1=C(C2=CC=CC=C2)N=NN1
CAS DataBase Reference 18039-42-4(CAS DataBase Reference)
NIST Chemistry Reference 1H-Tetrazole, 5-phenyl-(18039-42-4)
EPA Substance Registry System 18039-42-4(EPA Substance)

Safety Data

Hazard Codes  Xn,Xi,F
Risk Statements 
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 
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-No smoking .
RIDADR  UN 1325 4.1/PG III
WGK Germany  3
RTECS  XF7538750
Hazard Note  Irritant
TSCA  Yes
HazardClass  IRRITANT
PackingGroup  III
HS Code  29339900
Toxicity
mouse,LD50,oral,890mg/kg (890mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0570992,

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