7-fluoro-2-methylquinoline

• ChemBase ID: 93328
• Molecular Formular: C10H8FN
• Molecular Mass: 161.1756232
• Monoisotopic Mass: 161.06407748
• SMILES: n1c(ccc2c1cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2)C
• InChI: InChI=1S/C10H8FN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3
• InChIKey: AYSKNDXTWPNRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methylquinoline
• IUPAC Traditional name: 7-fluoro-2-methylquinoline
• Synonyms: 7-Fluoro-2-methylquinoline; 7-Fluoro-2-methylquinoline; 7-氟-2-甲基喹啉

Database IDs

• CAS Number: 1128-74-1
• MDL Number: MFCD02683029
• PubChem SID: 162080013; 24880274
• PubChem CID: 2779075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3553903
• LogD (pH = 7.4): 2.4043107
• Log P: 2.4049726
• Molar Refractivity: 44.7872 cm^3
• Polarizability: 18.363785 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H8FN

DETAILS

Sigma Aldrich - 566047

Packaging
5 g in glass bottle