2-fluoro-6-phenoxybenzonitrile

• ChemBase ID: 7684
• Molecular Formular: C13H8FNO
• Molecular Mass: 213.2071232
• Monoisotopic Mass: 213.0589921
• SMILES: c1ccc(c(c1Oc1ccccc1)C#N)F
• Canonical SMILES: N#Cc1c(cccc1F)Oc1ccccc1
• InChI: InChI=1S/C13H8FNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
• InChIKey: FBHXELGUZCMKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-phenoxybenzonitrile
• IUPAC Traditional name: 2-fluoro-6-phenoxybenzonitrile
• Synonyms: 2-Fluoro-6-phenyloxybenzonitrile; 2-Cyano-3-fluorodiphenyl ether; 2-Fluoro-6-phenoxybenzonitrile 95%; 2-Fluoro-6-phenoxybenzonitrile; 2-Fluoro-6-phenoxybenzonitrile; 2-氟-6-苯氧基苯甲腈

Database IDs

• CAS Number: 175204-06-5
• EC Number: 000-000-0
• MDL Number: MFCD00068201
• PubChem SID: 160970991
• PubChem CID: 2737453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.472331
• LogD (pH = 7.4): 3.472331
• Log P: 3.472331
• Molar Refractivity: 58.2368 cm^3
• Polarizability: 22.139853 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C; 90-93°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%