1-(benzyloxy)-4-isocyanatobenzene

• ChemBase ID: 148182
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1ccc(cc1)COc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HFIHSWMJFCMLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-isocyanatobenzene
• Synonyms: 4-(Benzyloxy)phenyl isocyanate; 4-苄氧基苯异氰酸酯

Database IDs

• CAS Number: 50528-73-9
• MDL Number: MFCD00673046
• PubChem SID: 24872266; 162242359
• PubChem CID: 256268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4496033
• LogD (pH = 7.4): 3.4496033
• Log P: 3.4496033
• Molar Refractivity: 66.2058 cm^3
• Polarizability: 24.739986 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.)
• Boiling Point: 129 °C/0.2 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• 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: 98%
• Linear Formula: C6H5CH2OC6H4NCO

DETAILS

Sigma Aldrich - 487368

Packaging
1, 5 g in glass bottle