1-isocyanato(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 134582
• Molecular Formular: C7H5NO
• Molecular Mass: 125.07662903
• Monoisotopic Mass: 125.05724281
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N=C=O
• Canonical SMILES: O=C=N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• 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
• InChIKey: DGTNSSLYPYDJGL-ZXJNGCBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-isocyanato(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Phenyl-13C6 isocyanate; 异氰酸苯酯-13C6

Database IDs

• CAS Number: 286012-94-0
• MDL Number: MFCD01075482
• PubChem SID: 162228858
• PubChem CID: 71308824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8828014
• LogD (pH = 7.4): 1.8828014
• Log P: 1.8828014
• Molar Refractivity: 35.13 cm^3
• Polarizability: 12.632254 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30 °C(lit.)
• Boiling Point: 162-163 °C/760 mmHg(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 1.150 g/mL at 25 °C
• Refractive Index: n20/D 1.535
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2487
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-22-26-34-42-52
• Safety Statements: 16-26-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314-H317-H330-H334
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 2487 6.1/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 125.02 by atom % calculation
• Linear Formula: 13C6H5NCO

DETAILS

Sigma Aldrich - 603597

Packaging
100 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.