1-iodo(2H5)benzene

• ChemBase ID: 145398
• Molecular Formular: C6H5I
• Molecular Mass: 204.00837
• Monoisotopic Mass: 203.94359816
• SMILES: c1ccc(cc1)I
• Canonical SMILES: Ic1ccccc1
• InChI: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: SNHMUERNLJLMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(^2H₅)benzene
• IUPAC Traditional name: 1-iodo(^2H₅)benzene
• Synonyms: Iodobenzene-d5; 碘苯-d5

Database IDs

• CAS Number: 7379-67-1
• MDL Number: MFCD00190467
• Beilstein Number: 2502031
• PubChem SID: 162239604; 24864609
• PubChem CID: 12110107

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9021902
• LogD (pH = 7.4): 2.9021902
• Log P: 2.9021902
• Molar Refractivity: 39.4205 cm^3
• Polarizability: 15.460605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.)
• Boiling Point: 188 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.868 g/mL at 25 °C
• Refractive Index: n20/D 1.6161(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 208.94 by atom % calculation
• Linear Formula: C6D5I

DETAILS

Sigma Aldrich - 394602

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.