3-(difluoromethoxy)aniline

• ChemBase ID: 68676
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: Nc1cc(ccc1)OC(F)F
• Canonical SMILES: FC(Oc1cccc(c1)N)F
• InChI: InChI=1S/C7H7F2NO/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2
• InChIKey: RSOFZRXRIPVBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)aniline
• IUPAC Traditional name: 3-(difluoromethoxy)aniline
• Synonyms: 3-(Difluoromethoxy)aniline; 3-(Difluoromethoxy)aniline 98%; 3-(Difluoromethoxy)aniline; 3-二氟甲氧基苯胺

Database IDs

• CAS Number: 22236-08-4
• MDL Number: MFCD00236221
• PubChem SID: 24880298; 162034406
• PubChem CID: 2774110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9096733
• LogD (pH = 7.4): 1.9133596
• Log P: 1.9134068
• Molar Refractivity: 37.2305 cm^3
• Polarizability: 13.54138 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-202 °C(lit.); 201-202°C
• Flash Point: 89°C
• Density: 1.276; 1.276 g/mL at 25 °C(lit.)
• Refractive Index: 1.51; n20/D 1.5100(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: CHF2OC6H4NH2

DETAILS

Sigma Aldrich - 566446

Packaging
1, 5 g in glass bottle