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1-Isothiocyanatonaphthalene
[CAS 29962-76-3]

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Identification
Name 1-Isothiocyanatonaphthalene
Synonyms .Alpha.-Naphthysothiocyanate; 1-Isothiocyanatenaphthalene; Nsc89741
Molecular Structure CAS#: 29962-76-3, 1-Isothiocyanatonaphthalene
Molecular Formula C11H7NS
Molecular Weight 185.24
CAS Registry Number 29962-76-3
EINECS 249-976-1
SMILES S=C=NC1=CC=CC2=C1C=CC=C2
InChI 1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChIKey JBDOSUUXMYMWQH-UHFFFAOYSA-N
Properties
Density 1.1±0.1g/cm3 (Cal.)
Melting point 55°C (Expl.)
Boiling point 339.3±11.0°C at 760 mmHg (Cal.)
Flash point 167.2±27.1°C (Cal.)
Safety Data
Safety Code S26;S36/37/39;S45  Details
Risk Code R23/24/25;R34  Details
Hazard Symbol symbol  T  Details
Transport Information UN2923
Safety Description DANGER: CORROSIVE, POISON, burns skin and eyes
Safety glasses, gloves, adequate ventilation.
TOXIC
References
(1) Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
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