2-isocyanato-1-methoxy-4-phenylbenzene

• ChemBase ID: 151764
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: COc1ccc(cc1N=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C14H11NO2/c1-17-14-8-7-12(9-13(14)15-10-16)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: HVVGPDSYJRMTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methoxy-4-phenylbenzene
• IUPAC Traditional name: 2-isocyanato-1-methoxy-4-phenylbenzene
• Synonyms: 2-Methoxy-5-phenylphenyl isocyanate; 3-Isocyanato-4-methoxybiphenyl; 2-甲氧基-5-苯基苯基异氰酸酯; 3-异氰酸-4-甲氧基联苯

Database IDs

• CAS Number: 480439-22-3
• MDL Number: MFCD03701594
• PubChem SID: 24880464; 162245914
• PubChem CID: 3530992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3723555
• LogD (pH = 7.4): 3.3723555
• Log P: 3.3723555
• Molar Refractivity: 66.7294 cm^3
• Polarizability: 26.122028 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C6H3(OCH3)NCO

DETAILS

Sigma Aldrich - 569038

Caution
Refrigerate
Packaging
1 g in glass bottle