(2-isocyanato-1-phenylethyl)benzene

• ChemBase ID: 152952
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1ccc(cc1)C(CN=C=O)c1ccccc1
• Canonical SMILES: O=C=NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-12-16-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
• InChIKey: SANCUGBZSMVASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isocyanato-1-phenylethyl)benzene
• IUPAC Traditional name: (2-isocyanato-1-phenylethyl)benzene
• Synonyms: 2,2-Diphenylethyl isocyanate; 2,2-二苯基乙基异氰酸酯

Database IDs

• CAS Number: 58749-50-1
• MDL Number: MFCD06740471
• PubChem SID: 162247094; 24874764
• PubChem CID: 12258391

CALCULATED PROPERTIES

• Acid pKa: 16.200436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4692917
• LogD (pH = 7.4): 3.4692917
• Log P: 3.4692917
• Molar Refractivity: 67.2724 cm^3
• Polarizability: 25.87802 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 325-330 °C/760 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.093 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5790(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H13NO

DETAILS

Sigma Aldrich - 571865

Packaging
1 g in glass bottle