3-chloro-2-methoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 7203
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1(cnc(c(c1)Cl)OC)C(F)(F)F
• Canonical SMILES: COc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
• InChIKey: ZRRBUQUZQJTWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine; 3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine 97%

Database IDs

• CAS Number: 175136-17-1
• MDL Number: MFCD00153096
• PubChem SID: 160970510
• PubChem CID: 2736618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6742508
• LogD (pH = 7.4): 2.6742527
• Log P: 2.6742527
• Molar Refractivity: 41.4563 cm^3
• Polarizability: 15.320854 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-174°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%