3-chloro-1,1,1-trifluoro-2-iodopropane

• ChemBase ID: 11879
• Molecular Formular: C3H3ClF3I
• Molecular Mass: 258.4085996
• Monoisotopic Mass: 257.89201044
• SMILES: C(C(CCl)I)(F)(F)F
• Canonical SMILES: ClCC(C(F)(F)F)I
• InChI: InChI=1S/C3H3ClF3I/c4-1-2(8)3(5,6)7/h2H,1H2
• InChIKey: VTXHEMNTBOVTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1,1-trifluoro-2-iodopropane
• IUPAC Traditional name: 3-chloro-1,1,1-trifluoro-2-iodopropane
• Synonyms: 3-Chloro-2-iodo-1,1,1-trifluoropropane; 3-Chloro-2-iodo-1,1,1-trifluoropropane 97%

Database IDs

• CAS Number: 113402-77-0
• MDL Number: MFCD01862016
• PubChem SID: 160975186
• PubChem CID: 2773796

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8355122
• LogD (pH = 7.4): 2.8355122
• Log P: 2.8355122
• Molar Refractivity: 33.9827 cm^3
• Polarizability: 13.470396 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%