1-fluoro-4-phenoxybenzene

• ChemBase ID: 8529
• Molecular Formular: C12H9FO
• Molecular Mass: 188.1976632
• Monoisotopic Mass: 188.06374313
• SMILES: c1c(ccc(c1)Oc1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9FO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• InChIKey: AODSTUBSNYVSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-phenoxybenzene
• IUPAC Traditional name: 1-fluoro-4-phenoxybenzene
• Synonyms: 4-Fluorophenyl phenyl ether; 4-Fluorodiphenyl ether; 4-Fluorodiphenyl ether 99%; 4-Fluorophenyl phenyl ether; 4-Fluorodiphenyl ether; 4-氟联苯醚; 4-氟二苯醚; 4-氟联苯醚

Database IDs

• CAS Number: 330-84-7
• EC Number: 206-357-0
• MDL Number: MFCD00055239
• Beilstein Number: 2047183
• PubChem SID: 160971836
• PubChem CID: 67614

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.616235
• LogD (pH = 7.4): 3.616235
• Log P: 3.616235
• Molar Refractivity: 52.5152 cm^3
• Polarizability: 20.302101 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-149 °C/53 mmHg(lit.); 147-149°C/53mm
• Flash Point: 123 °C; 253.4 °F
• Density: 1.14; 1.155 g/mL at 20 °C(lit.)
• Refractive Index: 1.5570; n20/D 1.557

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 99%
• Empirical Formula (Hill Notation): C12H9FO