2-fluoro-6-methoxybenzonitrile

• ChemBase ID: 11947
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C(#N)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C#N)F
• InChI: InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methoxybenzonitrile
• IUPAC Traditional name: 2-fluoro-6-methoxybenzonitrile
• Synonyms: 2-Fluoro-6-methoxybenzonitrile; 2-Fluoro-6-methoxybenzonitrile; 6-Fluoro-o-anisonitrile; 2-Cyano-3-fluoroanisole; 2-Fluoro-6-methoxybenzonitrile 98%; 2-氟-6-甲氧基苯甲腈

Database IDs

• CAS Number: 94088-46-7
• EC Number: 302-047-5
• MDL Number: MFCD00042291
• Beilstein Number: 4179192
• PubChem SID: 160975254; 24865352
• PubChem CID: 523101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8143727
• LogD (pH = 7.4): 1.8143727
• Log P: 1.8143727
• Molar Refractivity: 38.4592 cm^3
• Polarizability: 14.375996 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C; 102-104°C; 103-105 °C(lit.); 104 - 105°C
• Flash Point: 94°C
• Hydrophobicity(logP): 1.975

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(OCH3)CN

DETAILS

Apollo Scientific Ltd - PC3817F

JOC., 58, 3229 (1993): the fluoro-substituent can be displaced by phenols to form the corresponding diaryl-ethers, catalysed by KF on alumina with 18-crown-6.

Sigma Aldrich - 406058

Packaging
10 g in glass bottle

REFERENCES

• Displacement of the fluoro-substituent by phenols, to give the corresponding diaryl ethers, is promoted by KF on alumina in the presence of 18-crown-6: J. Org. Chem., 58, 3229 (1993).