2-phenoxyaniline

• ChemBase ID: 19510
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1(Oc2ccccc2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: NMFFUUFPJJOWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyaniline
• IUPAC Traditional name: O-phenoxyaniline
• Synonyms: 2-Aminodiphenyl ether; 2-Phenoxyaniline; 2-Aminodiphenyl ether; 2-Aminophenyl phenyl ether; 2-Phenoxyaniline; 2-Phenoxy aniline; 2-Phenoxyaniline; 2-氨基二苯醚; 2-苯氧基苯胺

Database IDs

• CAS Number: 2688-84-8
• EC Number: 220-254-8
• MDL Number: MFCD00035765
• Beilstein Number: 777766
• PubChem SID: 160982817; 24861427
• PubChem CID: 75899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.642893
• LogD (pH = 7.4): 2.6445854
• Log P: 2.644607
• Molar Refractivity: 56.9992 cm^3
• Polarizability: 21.824203 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 47-49 °C(lit.); 47-49°C
• Boiling Point: 170 °C/18 mmHg(lit.); 170°C/18mm; 170°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: BY7940000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 21/22
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5OC6H4NH2

DETAILS

Sigma Aldrich - 346683

Packaging
25, 500 g in glass bottle