1,3,5-trichloro-2-iodobenzene

• ChemBase ID: 91792
• Molecular Formular: C6H2Cl3I
• Molecular Mass: 307.34355
• Monoisotopic Mass: 305.8266811
• SMILES: Clc1cc(cc(c1I)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)I
• InChI: InChI=1S/C6H2Cl3I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: XXFFSBRDPQFIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-iodobenzene
• IUPAC Traditional name: 1,3,5-trichloro-2-iodobenzene
• Synonyms: 2-Iodo-1,3,5-trichlorobenzene; 2,4,6-Trichloroiodobenzene; 1-Iodo-2,4,6-trichlorobenzene; 1,3,5-Trichloro-2-iodobenzene; 1,3,5-trichloro-2-iodobenzene; 1,3,5-三氯-2-碘代苯

Database IDs

• CAS Number: 6324-50-1
• MDL Number: MFCD00052857
• Beilstein Number: 1868441
• PubChem SID: 162078491
• PubChem CID: 232054

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7143245
• LogD (pH = 7.4): 4.7143245
• Log P: 4.7143245
• Molar Refractivity: 53.8349 cm^3
• Polarizability: 21.469572 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57°C; 52-57°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%