1-isocyanato(2H5)benzene

• ChemBase ID: 137175
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccccc1
• InChI: InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
• InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato(^2H₅)benzene
• IUPAC Traditional name: 1-isocyanato(^2H₅)benzene
• Synonyms: Phenyl-d5 isocyanate; 异氰酸苯酯-d5

Database IDs

• CAS Number: 83286-56-0
• MDL Number: MFCD01075412
• PubChem SID: 24872814; 162231440
• PubChem CID: 16213603

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: 12.658072 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(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.142 g/mL at 25 °C
• Refractive Index: n20/D 1.535(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2487
• German water hazard class: 3
• 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: 98 atom % D
• Mol. Weight: mol wt 124.05 by atom % calculation
• Linear Formula: C6D5NCO

DETAILS

Sigma Aldrich - 493244

Packaging
1 g 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.