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4-Isothiocyanato-Benzoic Acid
[CAS# 2131-62-6]

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Identification
Classification Chemical reagent >> Organic reagent >> Aromatic acid
Name 4-Isothiocyanato-Benzoic Acid
Synonyms Benzoic Acid, 4-Isothiocyanato-; Nsc 52064; Nsc52064
Molecular Structure CAS#: 2131-62-6, 4-Isothiocyanato-Benzoic Acid
Molecular Formula C8H5NO2S
Molecular Weight 179.19
CAS Registry Number 2131-62-6
SMILES S=C=NC1=CC=C(C=C1)C(O)=O
InChI 1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
InChIKey RBEFRYQKJYMLCC-UHFFFAOYSA-N
Properties
Density 1.273g/cm3 (Cal.)
Melting point 220°C (Expl.)
Boiling point 361.588°C at 760 mmHg (Cal.)
Flash point 172.483°C (Cal.)
Safety Data
SDS Available
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