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5-Isothiocyanato-1,3-Benzodioxole
[CAS# 113504-93-1]

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Identification
Name 5-Isothiocyanato-1,3-Benzodioxole
Synonyms 3,4-Methylenedioxyphenyl Isothiocyanate; Bb_Sc-1834; Zinc00158543
Molecular Structure CAS#: 113504-93-1, 5-Isothiocyanato-1,3-Benzodioxole
Molecular Formula C8H5NO2S
Molecular Weight 179.19
CAS Registry Number 113504-93-1
SMILES S=C=NC1=CC2=C(C=C1)OCO2
InChI 1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey UVVSPZKAEJHDCY-UHFFFAOYSA-N
Properties
Density 1.372g/cm3 (Cal.)
Melting point 57-59°C (Expl.)
Boiling point 137°C (Expl.)
311.247°C at 760 mmHg (Cal.)
Flash point 142.037°C (Cal.)
Safety Data
SDS Available
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