1-(2-isocyanatoethyl)-4-phenylbenzene

• ChemBase ID: 151935
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1ccc(cc1)c1ccc(cc1)CCN=C=O
• Canonical SMILES: O=C=NCCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-12-16-11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-11H2
• InChIKey: MNLXNPZLWAYHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatoethyl)-4-phenylbenzene
• IUPAC Traditional name: 1-(2-isocyanatoethyl)-4-phenylbenzene
• Synonyms: 2-(4-Biphenyl)ethyl isocyanate; 2-(4-联苯)异氰酸乙酯

Database IDs

• CAS Number: 480439-06-3
• MDL Number: MFCD03701582
• PubChem SID: 162246081; 24880408
• PubChem CID: 5214898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6177402
• LogD (pH = 7.4): 3.6177402
• Log P: 3.6177402
• Molar Refractivity: 67.842 cm^3
• Polarizability: 27.28538 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: >1.117 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.6020(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H319-H332-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C6H4CH2CH2NCO

DETAILS

Sigma Aldrich - 567949

Packaging
1 g in glass bottle