1,5-dichloro-2-iodo-3-methylbenzene

• ChemBase ID: 86930
• Molecular Formular: C7H5Cl2I
• Molecular Mass: 286.92507
• Monoisotopic Mass: 285.88130352
• SMILES: Clc1cc(cc(c1I)C)Cl
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)I
• InChI: InChI=1S/C7H5Cl2I/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3
• InChIKey: MNSJEXGGZOEAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-iodo-3-methylbenzene
• IUPAC Traditional name: 1,5-dichloro-2-iodo-3-methylbenzene
• Synonyms: 2,4-Dichloro-6-methyliodobenzene; 3,5-Dichloro-2-iodotoluene; 1,5-Dichloro-2-iodo-3-methylbenzene; 3,5-Dichloro-2-iodotoluene; 3,5-二氯-2-碘甲苯

Database IDs

• CAS Number: 175277-97-1
• MDL Number: MFCD00052856
• PubChem SID: 162074046
• PubChem CID: 2800962

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.623701
• LogD (pH = 7.4): 4.623701
• Log P: 4.623701
• Molar Refractivity: 54.0713 cm^3
• Polarizability: 21.16791 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C; 43-45°C

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%