8-fluoroquinolin-4-ol

• ChemBase ID: 7496
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c12c(nccc1O)c(F)ccc2
• Canonical SMILES: Oc1ccnc2c1cccc2F
• InChI: InChI=1S/C9H6FNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5H,(H,11,12)
• InChIKey: HTELWJVKZKSAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoroquinolin-4-ol
• IUPAC Traditional name: 8-fluoroquinolin-4-ol
• Synonyms: 8-Fluoro-4-hydroxyquinoline; 8-Fluoroquinolin-4-ol; 8-Fluoro-4-hydroxyquinoline; 8-Fluoroquinolin-4-ol; 4-羟基-8-氟喹啉; 8-氟喹啉-4-羟基

Database IDs

• CAS Number: 63010-71-9
• MDL Number: MFCD00272395
• PubChem SID: 160970803
• PubChem CID: 2737334

CALCULATED PROPERTIES

• Acid pKa: 10.573166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9700242
• LogD (pH = 7.4): 1.9697506
• Log P: 1.9700371
• Molar Refractivity: 42.1766 cm^3
• Polarizability: 17.196962 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-282 °C; 280-282°C
• Partition Coefficient: 1.949

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H6FNO

DETAILS

Sigma Aldrich - 697052

Packaging
1 g in glass bottle