2,4-dichloro-1-iodobenzene

• ChemBase ID: 86906
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: Clc1c(ccc(c1)Cl)I
• Canonical SMILES: Clc1ccc(c(c1)Cl)I
• InChI: InChI=1S/C6H3Cl2I/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: ZQKJCBDCOGLKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29898-32-6
• EC Number: 249-938-4
• MDL Number: MFCD00001035
• Beilstein Number: 2245130
• PubChem SID: 162074022; 24857114
• PubChem CID: 96864

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: 19.44456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262-263 °C(lit.); 262-263°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.01 g/mL at 25 °C(lit.); 2.010
• Refractive Index: 1.6460; n20/D 1.647(lit.)

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; 26-37/39
• TSCA Listed: 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 - 283533

Packaging
25, 100 g in glass bottle