2-iodo-1-methoxy-4-phenylbenzene

• ChemBase ID: 8645
• Molecular Formular: C13H11IO
• Molecular Mass: 310.13031
• Monoisotopic Mass: 309.98546297
• SMILES: c1(c2ccc(c(c2)I)OC)ccccc1
• Canonical SMILES: COc1ccc(cc1I)c1ccccc1
• InChI: InChI=1S/C13H11IO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: GTVZVAJPVTXFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-methoxy-4-phenylbenzene
• IUPAC Traditional name: 2-iodo-1-methoxy-4-phenylbenzene
• Synonyms: 3-Iodo-4-methoxybiphenyl

Database IDs

• CAS Number: 91718-20-6
• MDL Number: MFCD00079763
• PubChem SID: 160971952
• PubChem CID: 3866466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3917446
• LogD (pH = 7.4): 4.3917446
• Log P: 4.3917446
• Molar Refractivity: 71.0199 cm^3
• Polarizability: 28.728964 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%