1,3-dichloro-5-iodobenzene

• ChemBase ID: 78840
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: Clc1cc(cc(c1)I)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)I
• InChI: InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: AATPRMRVLQZEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-iodobenzene
• IUPAC Traditional name: 1,3-dichloro-5-iodobenzene
• Synonyms: 3,5-Dichloroiodobenzene; 3,5-Dichloroiodobenzene; 1,3-dichloro-5-iodobenzene; 3,5-Dichloroiodobenzene; 1,3-Dichloro-5-iodobenzene; 3,5-二氯碘苯; 1,3-二氯-5-碘苯

Database IDs

• CAS Number: 3032-81-3
• EC Number: 221-216-3
• MDL Number: MFCD00001047
• Beilstein Number: 2242455
• PubChem SID: 24851552; 162043603
• PubChem CID: 76424

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1102796
• LogD (pH = 7.4): 4.1102796
• Log P: 4.1102796
• Molar Refractivity: 49.0301 cm^3
• Polarizability: 19.431341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 56-58 °C(lit.); 57 - 58°C
• Boiling Point: 127°C/20mm
• Hydrophobicity(logP): 4.691

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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: 95%; 98%; 99%
• Linear Formula: Cl2C6H3I

DETAILS

Sigma Aldrich - 192546

Packaging
5, 25 g in glass bottle