1-(difluoromethoxy)-4-isocyanatobenzene

• ChemBase ID: 148219
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: c1cc(ccc1N=C=O)OC(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
• InChIKey: XLUSNOUGZQJPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-isocyanatobenzene
• Synonyms: 4-(Difluoromethoxy)phenyl isocyanate; 4-(二氟甲氧基)苯基异氰酸酯

Database IDs

• CAS Number: 58417-15-5
• MDL Number: MFCD00673056
• PubChem SID: 24872260; 162242395
• PubChem CID: 2733371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6518884
• LogD (pH = 7.4): 2.6518884
• Log P: 2.6518884
• Molar Refractivity: 41.6021 cm^3
• Polarizability: 14.825464 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.323 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(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
• 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: 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
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Linear Formula: F2CHOC6H4NCO

DETAILS

Sigma Aldrich - 487295

Packaging
1 g in glass bottle