7-(trifluoromethyl)quinoline-4-thiol

• ChemBase ID: 59020
• Molecular Formular: C10H6F3NS
• Molecular Mass: 229.2215496
• Monoisotopic Mass: 229.01730486
• SMILES: c1c(cc2c(c1)c(ccn2)S)C(F)(F)F
• Canonical SMILES: Sc1ccnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
• InChIKey: DBWDEWRMEKXOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)quinoline-4-thiol
• IUPAC Traditional name: 7-(trifluoromethyl)quinoline-4-thiol
• Synonyms: 7-(Trifluoromethyl)quinoline-4-thiol; 7-(Trifluoromethyl)quinoline-4-thiol; 7-三氟甲基-4-硫醇喹啉

Database IDs

• CAS Number: 64415-07-2
• EC Number: 264-875-2
• MDL Number: MFCD00006780
• PubChem SID: 162063783; 24851235
• PubChem CID: 688041

CALCULATED PROPERTIES

• Acid pKa: 5.255655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.686214
• LogD (pH = 7.4): 1.7481976
• Log P: 3.1019561
• Molar Refractivity: 53.9628 cm^3
• Polarizability: 20.964561 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95%
• Empirical Formula (Hill Notation): C10H6F3NS

DETAILS

Sigma Aldrich - 186686

Packaging
1, 10 g in glass bottle