1,3-dichloro-2-iodobenzene

• ChemBase ID: 8951
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: c1cc(c(c(c1)Cl)I)Cl
• Canonical SMILES: Clc1cccc(c1I)Cl
• InChI: InChI=1S/C6H3Cl2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: ZMPGXSFTXBOKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-iodobenzene
• IUPAC Traditional name: 1,3-dichloro-2-iodobenzene
• Synonyms: 2,6-Dichloroiodobenzene; 1,3-Dichloro-2-iodobenzene; 2,6-Dichloroiodobenzene; 1,3-Dichloro-2-iodobenzene; 1,3-二氯-2-碘苯; 2,6-二氯碘苯

Database IDs

• CAS Number: 19230-28-5
• MDL Number: MFCD00060658
• PubChem SID: 160972258; 24873503
• PubChem CID: 140498

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: 19.46137 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C; 64-67 °C(lit.)
• Boiling Point: 79°C/1mm

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H3I

DETAILS

Sigma Aldrich - 510459

Packaging
5, 25 g in glass bottle