1,2,4-trichloro-5-iodobenzene

• ChemBase ID: 145921
• Molecular Formular: C6H2Cl3I
• Molecular Mass: 307.34355
• Monoisotopic Mass: 305.8266811
• SMILES: c1c(c(cc(c1Cl)I)Cl)Cl
• Canonical SMILES: Clc1cc(I)c(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl3I/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: KKXMBRLCXIPURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-iodobenzene
• IUPAC Traditional name: 1,2,4-trichloro-5-iodobenzene
• Synonyms: 1,2,4-Trichloro-5-iodobenzene; 2,4,5-Trichloroiodobenzene; 1-Iodo-2,4,5-trichlorobenzene; 1,2,4-Trichloro-5-iodobenzene; 1,2,4-三氯-5-碘苯; 1-碘-2,4,5-三氯苯; 1,2,4-三氯-5-碘苯

Database IDs

• CAS Number: 7145-82-6
• MDL Number: MFCD00051450
• Beilstein Number: 1940881
• PubChem SID: 24873718; 162240121
• PubChem CID: 252788

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: 21.473917 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C; 104-106 °C(lit.)
• Boiling Point: 293-295 °C/110 mmHg(lit.); 294°C/110mm

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: Cl3C6H2I

DETAILS

Sigma Aldrich - 513873

Packaging
5 g in glass bottle