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

• ChemBase ID: 22477
• Molecular Formular: C6H2ClF3IN
• Molecular Mass: 307.4394596
• Monoisotopic Mass: 306.88725941
• SMILES: c1(c(cc(cn1)C(F)(F)F)Cl)I
• Canonical SMILES: Ic1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3IN/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H
• InChIKey: XUKSELWKZDQLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-iodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-iodo-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-iodo-5-trifluoromethylpyridine; 3-Chloro-2-iodo-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 134161-12-9
• MDL Number: MFCD09264543
• PubChem SID: 160985784
• PubChem CID: 15933911

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1989987
• Log P: 3.1989987
• Molar Refractivity: 47.7502 cm^3
• Polarizability: 18.451725 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1989985

PROPERTIES

Physical Property

• Melting Point: 39 - 41 oC; 39-41°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false