6-fluoro-2-methylquinolin-4-ol

• ChemBase ID: 97023
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: n1c(cc(c2c1ccc(c2)F)O)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
• InChIKey: BKXCHVFCJZJATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methylquinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-methylquinolin-4-ol
• Synonyms: 6-Fluoro-4-hydroxyquinaldine; 6-Fluoro-4-hydroxy-2-methylquinoline, tech; 6-Fluoro-4-hydroxy-2-methylquinoline; 6-氟-4-氢-2-甲基喹啉; 6-氟-4-羟基-2-甲基喹啉

Database IDs

• CAS Number: 15912-68-2
• EC Number: 240-054-4
• MDL Number: MFCD00041442
• Beilstein Number: 1526996
• PubChem SID: 24881122; 162083651
• PubChem CID: 85184

CALCULATED PROPERTIES

• Acid pKa: 10.709846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.101135
• LogD (pH = 7.4): 2.1011946
• Log P: 2.1014073
• Molar Refractivity: 46.7681 cm^3
• Polarizability: 18.95361 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-277 °C(lit.); 274-276°C; ca 275°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 97%
• Empirical Formula (Hill Notation): C10H8FNO

DETAILS

Sigma Aldrich - 586501

Packaging
1 g in glass bottle