3,5-diiodo-4-methoxybenzonitrile

• ChemBase ID: 158187
• Molecular Formular: C8H5I2NO
• Molecular Mass: 384.94034
• Monoisotopic Mass: 384.84605979
• SMILES: COc1c(cc(cc1I)C#N)I
• Canonical SMILES: COc1c(I)cc(cc1I)C#N
• InChI: InChI=1S/C8H5I2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
• InChIKey: LDZMXYUHLHAQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diiodo-4-methoxybenzonitrile
• IUPAC Traditional name: 3,5-diiodo-4-methoxybenzonitrile
• Synonyms: 3,5-Diiodo-4-methoxybenzonitrile; Ioxynil-methyl; 碘苯腈-甲基

Database IDs

• CAS Number: 3336-40-1
• MDL Number: MFCD00144497
• Beilstein Number: 3260654
• PubChem SID: 162252323; 24862286
• PubChem CID: 4116597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5295596
• LogD (pH = 7.4): 3.5295596
• Log P: 3.5295596
• Molar Refractivity: 64.9678 cm^3
• Polarizability: 25.395416 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H5I2NO

DETAILS

Sigma Aldrich - 36198

Legal Information
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