1-isocyanato-4-phenylbenzene

• ChemBase ID: 146978
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1ccc(cc1)c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H
• InChIKey: WIRPZDICFIIBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-phenylbenzene
• IUPAC Traditional name: p-xenylcarbimide
• Synonyms: 4-Biphenylyl isocyanate; 异氰酸 4-联苯酯

Database IDs

• CAS Number: 92-95-5
• MDL Number: MFCD00037089
• PubChem SID: 162241170; 24871536
• PubChem CID: 3612319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.530027
• LogD (pH = 7.4): 3.530027
• Log P: 3.530027
• Molar Refractivity: 60.2662 cm^3
• Polarizability: 23.647312 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.)
• Boiling Point: 110-112 °C/1 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5C6H4NCO

DETAILS

Sigma Aldrich - 478652

Packaging
1, 5 g in glass bottle