4-chloro-1-iodo-2-(trifluoromethyl)benzene

• ChemBase ID: 7189
• Molecular Formular: C7H3ClF3I
• Molecular Mass: 306.4513996
• Monoisotopic Mass: 305.89201044
• SMILES: c1(ccc(c(c1)C(F)(F)F)I)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C7H3ClF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
• InChIKey: DRMQJFVDZWIKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-iodo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-chloro-1-iodo-2-(trifluoromethyl)benzene
• Synonyms: 5-Chloro-2-iodobenzotrifluoride; 5-Chloro-2-iodobenzotrifluoride 98%

Database IDs

• CAS Number: 23399-77-1
• MDL Number: MFCD00042579
• PubChem SID: 160970496
• PubChem CID: 2724524

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3840833
• LogD (pH = 7.4): 4.3840833
• Log P: 4.3840833
• Molar Refractivity: 50.199 cm^3
• Polarizability: 19.067835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C
• Density: 1.97
• Refractive Index: 1.5495-1.5515

Safety Information

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

Product Information

• Purity: 98%