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Phenyl-[13C6] isocyanate

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General Information
Catalog: BLP-001164
CAS: 286012-94-0
Molecular Formula: C[13C]6H5NO
Molecular Weight: 125.08

Chemical Structure

Description	Labelled form of Phenyl Isocyanate.
Synonyms	1-Isocyanato(13C6)benzene
IUPAC Name	isocyanato(1,2,3,4,5,6-13C6)cyclohexatriene
Related CAS	103-71-9 (unlabelled)
Isomeric SMILES	[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)N=C=O
Canonical SMILES	C1=CC=C(C=C1)N=C=O
InChI	InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H/i1+1,2+1,3+1,4+1,5+1,7+1
InChI Key	DGTNSSLYPYDJGL-ZXJNGCBISA-N
Boiling Point	162-163 °C at 760 mmHg (lit.)
Melting Point	−30 °C (lit.)
Purity	99% by CP; 99% atom 13C
Density	1.150 g/mL at 25 °C
Storage	-20° C