5-iodo-2-methoxybenzonitrile

• ChemBase ID: 141654
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: COc1ccc(cc1C#N)I
• Canonical SMILES: N#Cc1cc(I)ccc1OC
• InChI: InChI=1S/C8H6INO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
• InChIKey: LKHLIOQZTDZHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methoxybenzonitrile
• IUPAC Traditional name: 5-iodo-2-methoxybenzonitrile
• Synonyms: 5-Iodo-2-methoxybenzonitrile; 5-碘-2-甲氧基苯甲腈

Database IDs

• CAS Number: 933672-32-3
• MDL Number: MFCD02683860
• PubChem SID: 162235888
• PubChem CID: 40429753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6006153
• LogD (pH = 7.4): 2.6006153
• Log P: 2.6006153
• Molar Refractivity: 51.6053 cm^3
• Polarizability: 19.882591 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6INO

DETAILS

Sigma Aldrich - 701157

Packaging
5, 25 g in glass bottle