4-chloro-2-iodo-1-methoxybenzene

• ChemBase ID: 7188
• Molecular Formular: C7H6ClIO
• Molecular Mass: 268.47941
• Monoisotopic Mass: 267.91519049
• SMILES: c1c(c(ccc1Cl)OC)I
• Canonical SMILES: COc1ccc(cc1I)Cl
• InChI: InChI=1S/C7H6ClIO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
• InChIKey: CXXXAGIYCFOGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-1-methoxybenzene
• IUPAC Traditional name: 4-chloro-2-iodo-1-methoxybenzene
• Synonyms: 4-chloro-2-iodoanisole; 4-chloro-2-iodo-1-methoxybenzene; 4-Chloro-2-iodoanisol; 4-Chloro-2-iodoanisole; 5-Chloro-2-methoxyiodobenzene; 4-Chloro-2-iodoanisole; 4-氯-2-碘苯甲醚

Database IDs

• CAS Number: 52807-27-9
• MDL Number: MFCD00052858
• PubChem SID: 160970495
• PubChem CID: 2800978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3485637
• LogD (pH = 7.4): 3.3485637
• Log P: 3.3485637
• Molar Refractivity: 50.6885 cm^3
• Polarizability: 20.00144 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C
• Boiling Point: 105°C/1mm; 133-135°C/15mm; 133-135°C/15mm
• Density: 1.84

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%