1,2-dichloro-4-iodobenzene

• ChemBase ID: 91047
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: Clc1c(cc(cc1)I)Cl
• Canonical SMILES: Ic1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2I/c7-5-2-1-4(9)3-6(5)8/h1-3H
• InChIKey: NADPFZNWCQIJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-iodobenzene
• IUPAC Traditional name: 1,2-dichloro-4-iodobenzene
• Synonyms: 3,4-Dichloroiodobenzene; 1,2-Dichloro-4-iodobenzene; 3,4-Dichloroiodobenzene 99%; 1,2-dichloro-4-iodobenzene; 3,4-Dichloroiodobenzene; 3,4-Dichloroiodobenzene; 1,2-Dichloro-4-iodobenzene; 3,4-二氯碘苯; 1,2-二氯-4-碘苯

Database IDs

• CAS Number: 20555-91-3
• EC Number: 243-874-0
• MDL Number: MFCD00019014
• Beilstein Number: 2245136
• PubChem SID: 162077751; 24878555
• PubChem CID: 88591

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: 19.454363 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.); 29-31°C
• Boiling Point: 116-118°C/12mm; 116-118°C/12mm
• Refractive Index: 1.6480

Safety Information

• Storage Warning: Irritant/Light Sensitive; 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: 97%; 98%
• Linear Formula: Cl2C6H3I

DETAILS

Sigma Aldrich - 541753

Packaging
25, 250 g in glass bottle