1,3-dichloro-2-iodo-5-(trifluoromethyl)benzene

• ChemBase ID: 8980
• Molecular Formular: C7H2Cl2F3I
• Molecular Mass: 340.8964596
• Monoisotopic Mass: 339.85303808
• SMILES: c1c(c(c(cc1C(F)(F)F)Cl)I)Cl
• Canonical SMILES: Ic1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F3I/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H
• InChIKey: RLCCFAVBZGICHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-iodo-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-iodo-5-(trifluoromethyl)benzene
• Synonyms: 1,3-Dichloro-2-iodo-5-(trifluoromethyl)benzene; 3,5-Dichloro-4-iodo-alpha,alpha,alpha-trifluorotoluene; 3,5-Dichloro-4-iodobenzotrifluoride 97%; 3,5-Dichloro-4-iodobenzotrifluoride; 1,3-dichloro-2-iodo-5-(trifluoromethyl)benzene

Database IDs

• CAS Number: 175205-56-8
• MDL Number: MFCD00084997
• PubChem SID: 160972287
• PubChem CID: 2736838

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.988128
• LogD (pH = 7.4): 4.988128
• Log P: 4.988128
• Molar Refractivity: 55.0038 cm^3
• Polarizability: 21.120121 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/20mm; 80-82°C/1.2mm

Safety Information

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

Product Information

• Purity: 97%