2-(difluoromethoxy)aniline

• ChemBase ID: 9630
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: O(C(F)F)c1c(N)cccc1
• Canonical SMILES: FC(Oc1ccccc1N)F
• InChI: InChI=1S/C7H7F2NO/c8-7(9)11-6-4-2-1-3-5(6)10/h1-4,7H,10H2
• InChIKey: CGNAIUUCOVWLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)aniline
• IUPAC Traditional name: 2-(difluoromethoxy)aniline
• Synonyms: 2-(Difluoromethoxy)aniline; 2-(Difluoromethoxy)aniline; 2-Difluoromethoxyaniline; 2-Amino-alpha,alpha-difluoroanisole; 2-(Difluoromethoxy)aniline 98%; 2-二氟甲氧基苯胺; 2-(二氟甲氧基)苯胺

Database IDs

• CAS Number: 22236-04-0
• EC Number: 000-000-0
• MDL Number: MFCD00190104
• Beilstein Number: 2718520
• PubChem SID: 24870639; 160972937
• PubChem CID: 934620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9069185
• LogD (pH = 7.4): 1.9133246
• Log P: 1.9134068
• Molar Refractivity: 37.2305 cm^3
• Polarizability: 13.542321 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205 °C(lit.); 205°C; 205°C; 86°C/12mm
• Flash Point: 199.4 °F; 92°C; 92°C(197°F); 93 °C
• Density: 1.265; 1.272; 1.272 g/mL at 25 °C(lit.)
• Refractive Index: 1.504; 1.5040; 1.5050; n20/D 1.505(lit.)

Safety Information

• Storage Warning: Harmful; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: F2CHOC6H4NH2

DETAILS

Sigma Aldrich - 470120

Packaging
1, 5 g in glass bottle