1,2-diiodobenzene

• ChemBase ID: 8858
• Molecular Formular: C6H4I2
• Molecular Mass: 329.9049
• Monoisotopic Mass: 329.84024613
• SMILES: c1ccc(c(c1)I)I
• Canonical SMILES: Ic1ccccc1I
• InChI: InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: BBOLNFYSRZVALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diiodobenzene
• IUPAC Traditional name: 1,2-diiodobenzene
• Synonyms: o-Diiodobenzene; 1,2-Diiodobenzene; 1,2-Diiodobenzene; 1,2-Diiodobenzene 99%; 1,2-二碘代苯; 1,2-二碘苯

Database IDs

• CAS Number: 615-42-9
• EC Number: 210-425-5
• MDL Number: MFCD00001038
• Beilstein Number: 1855315
• PubChem SID: 24854292; 160972165
• PubChem CID: 11994

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: 20.954763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23.3-23.7°C
• Boiling Point: 152 °C/15 mmHg(lit.); 152°C/15mm; 282°C/15mm; 282°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.524; 2.524 g/mL at 25 °C(lit.)
• Refractive Index: 1.7165; 1.7176; 1.7180; n20/D 1.718(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Air Sensitive/Light Sensitive/Store under Argon; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38; 37/38-41
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4I2

DETAILS

Sigma Aldrich - 238112

Packaging
1, 10 g in glass bottle