1,3-diiodobenzene

• ChemBase ID: 8857
• Molecular Formular: C6H4I2
• Molecular Mass: 329.9049
• Monoisotopic Mass: 329.84024613
• SMILES: c1cc(cc(c1)I)I
• Canonical SMILES: Ic1cccc(c1)I
• InChI: InChI=1S/C6H4I2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: SFPQFQUXAJOWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diiodobenzene
• IUPAC Traditional name: 1,3-diiodobenzene
• Synonyms: 1,3-Diiodobenzene; m-Diiodobenzene; 1,3-Diiodobenzene; 1,3-二碘苯

Database IDs

• CAS Number: 626-00-6
• EC Number: 210-921-1
• MDL Number: MFCD00041731
• Beilstein Number: 1904540
• PubChem SID: 24871105; 160972164
• PubChem CID: 12270

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8311348
• LogD (pH = 7.4): 3.8311348
• Log P: 3.8311348
• Molar Refractivity: 52.783 cm^3
• Polarizability: 20.947351 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 34-36°C; 34-37 °C(lit.); 35-37°C
• Boiling Point: 285°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.47; 2.470
• Refractive Index: 2.47

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C6H4I2

DETAILS

Sigma Aldrich - 475262

Packaging
5, 25 g in glass bottle