4-(difluoromethoxy)aniline

• ChemBase ID: 9637
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: C(Oc1ccc(N)cc1)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)N)F
• InChI: InChI=1S/C7H7F2NO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
• InChIKey: NDEZTSHWEPQVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)aniline
• IUPAC Traditional name: 4-(difluoromethoxy)aniline
• Synonyms: 4-(Difluoromethoxy)aniline; 4-Amino-alpha,alpha-difluoroanisole; 4-(Difluoromethoxy)aniline 98%; 4-(Difluoromethoxy)aniline; 4-Difluoromethoxy-phenylamine; 4-(二氟甲氧基)苯胺; 4-二氟甲氧基苯胺

Database IDs

• CAS Number: 22236-10-8
• EC Number: 000-000-0
• MDL Number: MFCD00085005
• Beilstein Number: 2804462
• PubChem SID: 24870640; 160972944
• PubChem CID: 737363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8781507
• LogD (pH = 7.4): 1.9129446
• Log P: 1.9134068
• Molar Refractivity: 37.2305 cm^3
• Polarizability: 13.540377 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 231 °C(lit.); 231°C; 231°C; 98-100°C/5mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.283; 1.283 g/mL at 25 °C(lit.); 1.286
• Refractive Index: 1.5050; 1.5052; n20/D 1.505(lit.)
• Hydrophobicity(logP): 1.45

Safety Information

• Storage Warning: IRRITANT-HARMFUL, TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2CHOC6H4NH2

DETAILS

Sigma Aldrich - 470139

Packaging
1, 5 g in glass bottle