4-(4-fluorophenoxy)aniline

• ChemBase ID: 20148
• Molecular Formular: C12H10FNO
• Molecular Mass: 203.2123032
• Monoisotopic Mass: 203.07464217
• SMILES: O(c1ccc(N)cc1)c1ccc(F)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
• InChIKey: SMWBBLSINLFYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)aniline
• IUPAC Traditional name: 4-(4-fluorophenoxy)aniline
• Synonyms: 4-(4-Fluorophenoxy)aniline; 4-(4-Fluorophenoxy)aniline; 4-Amino-4'-fluorodiphenyl ether; 4-(4-Fluorophenoxy)aniline; 4-(4-fluorophenoxy)benzenamine; 4-(4-氟苯氧基)苯胺

Database IDs

• CAS Number: 36160-82-4
• MDL Number: MFCD01312350
• PubChem SID: 160983455
• PubChem CID: 147633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.769945
• LogD (pH = 7.4): 2.787086
• Log P: 2.787309
• Molar Refractivity: 57.2156 cm^3
• Polarizability: 21.444275 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C; 60-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10FNO

DETAILS

Sigma Aldrich - 695408

Packaging
5, 25 g in glass bottle