1-(chloromethyl)-4-iodobenzene

• ChemBase ID: 246911
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1(I)ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)I
• InChI: InChI=1S/C7H6ClI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: IACBULCMHGPEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-iodobenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-iodobenzene
• Synonyms: 1-(chloromethyl)-4-iodobenzene

Database IDs

• MDL Number: MFCD00234271
• PubChem SID: 164302821
• PubChem CID: 817211

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4894323
• LogD (pH = 7.4): 3.4894323
• Log P: 3.4894323
• Molar Refractivity: 49.2874 cm^3
• Polarizability: 19.182093 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%