1-benzyl-4-iodobenzene

• ChemBase ID: 8360
• Molecular Formular: C13H11I
• Molecular Mass: 294.13091
• Monoisotopic Mass: 293.99054835
• SMILES: c1c(ccc(c1)Cc1ccccc1)I
• Canonical SMILES: Ic1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H11I/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: FCUNNMLRHRWXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-iodobenzene
• IUPAC Traditional name: 1-benzyl-4-iodobenzene
• Synonyms: 4-Iododiphenylmethane

Database IDs

• CAS Number: 35444-94-1
• MDL Number: MFCD00270111
• PubChem SID: 160971667
• PubChem CID: 2759364

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.993984
• LogD (pH = 7.4): 4.993984
• Log P: 4.993984
• Molar Refractivity: 69.1577 cm^3
• Polarizability: 26.639874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%