1,4-dichloro-2-iodobenzene

• ChemBase ID: 8950
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: c1c(cc(c(c1)Cl)I)Cl
• Canonical SMILES: Clc1ccc(c(c1)I)Cl
• InChI: InChI=1S/C6H3Cl2I/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: SBHVNORGKIPGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-iodobenzene
• IUPAC Traditional name: 1,4-dichloro-2-iodo-benzene
• Synonyms: 1,4-Dichloro-2-iodobenzene; 1,4-Dichloro-2-iodobenzene; 2,5-Dichloroiodobenzene 98%; 2,5-Dichloroiodobenzene; 2,5-Dichloroiodobenzene; 2,5-Dichloroiodobenzene; 1,4-Dichloro-2-iodobenzene; 2,5-二氯碘苯; 1,4-二氯-2-碘苯

Database IDs

• CAS Number: 29682-41-5
• EC Number: 249-774-3
• MDL Number: MFCD00001036
• Beilstein Number: 2245137
• PubChem SID: 24850369; 160972257
• PubChem CID: 122452

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: 19.4412 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21°C; 21 °C(lit.); 21°C
• Boiling Point: 255-256 °C/742 mmHg(lit.); 255-256°C/742mm; 255-257°C
• Flash Point: 201.2 °F; 93°C(199°F); 94 °C
• Density: 2.026; 2.026 g/mL at 25 °C(lit.)
• Refractive Index: 1.6450; 1.6460; n20/D 1.646(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H3I

DETAILS

Sigma Aldrich - 177555

Packaging
10, 50 g in glass bottle