5-iodo-2-methoxybenzaldehyde

• ChemBase ID: 143375
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: COc1ccc(cc1C=O)I
• Canonical SMILES: O=Cc1cc(I)ccc1OC
• InChI: InChI=1S/C8H7IO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
• InChIKey: PIRKMHAREMCDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-iodo-2-methoxybenzaldehyde
• Synonyms: 2-Methoxy-5-iodobenzaldehyde; 5-Iodo-2-methoxybenzaldehyde; 5-IODO-2-METHOXYBENZALDEHYDE

Database IDs

• CAS Number: 146137-72-6; 42298-41-9
• MDL Number: MFCD04128999
• PubChem SID: 162237595
• PubChem CID: 262240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4570215
• LogD (pH = 7.4): 2.4570215
• Log P: 2.4570215
• Molar Refractivity: 52.4677 cm^3
• Polarizability: 19.980413 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-146 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H7IO2

DETAILS

Sigma Aldrich - 729450

Packaging
1 g in glass bottle