4-fluoronaphthalene-1-carbonitrile

• ChemBase ID: 6910
• Molecular Formular: C11H6FN
• Molecular Mass: 171.1704432
• Monoisotopic Mass: 171.04842742
• SMILES: c1ccc2c(c1)c(ccc2C#N)F
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)F
• InChI: InChI=1S/C11H6FN/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11/h1-6H
• InChIKey: XQSGYYNFKIQWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoronaphthalene-1-carbonitrile
• IUPAC Traditional name: 4-fluoronaphthalene-1-carbonitrile
• Synonyms: 1-Cyano-4-fluoronaphthalene; 4-Fluoronaphthalene-1-carbonitrile; 4-Fluoronaphthalene-1-carbonitrile; 1-Cyano-4-fluoronaphthalene; 4-Fluoro-1-naphthonitrile 97%; 4-Fluoro-1-naphthonitrile; 4-氟萘-1-甲腈

Database IDs

• CAS Number: 13916-99-9
• MDL Number: MFCD00236656
• PubChem SID: 160970217
• PubChem CID: 2736734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9615207
• LogD (pH = 7.4): 2.9615207
• Log P: 2.9615207
• Molar Refractivity: 48.4462 cm^3
• Polarizability: 19.332241 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C; 89-91°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%