[(15N)isocyanatomethyl]benzene

• ChemBase ID: 135989
• Molecular Formular: C8H7NO
• Molecular Mass: 134.1406889
• Monoisotopic Mass: 134.04979874
• SMILES: c1ccc(cc1)C[15N]=C=O
• Canonical SMILES: O=C=[15N]Cc1ccccc1
• InChI: InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2/i9+1
• InChIKey: YDNLNVZZTACNJX-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^1^5N)isocyanatomethyl]benzene
• IUPAC Traditional name: [(^1^5N)isocyanatomethyl]benzene
• Synonyms: Benzyl isocyanate-15N; 异氰酸苄酯-15N

Database IDs

• CAS Number: 697302-67-3
• EC Number: 221-640-9
• MDL Number: MFCD08702865
• PubChem SID: 162230260
• PubChem CID: 71309527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6818535
• LogD (pH = 7.4): 1.6818535
• Log P: 1.6818535
• Molar Refractivity: 37.9508 cm^3
• Polarizability: 14.496511 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-104 °C/33 mmHg(lit.)
• Flash Point: 113 °F; 45 °C
• Density: 1.086 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-22-36/37/38-42/43
• Safety Statements: 23-26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• RID/ADR: UN 3080 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 134.14 by atom % calculation
• Linear Formula: C6H5CH215NCO

DETAILS

Sigma Aldrich - 608807

Packaging
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.