3-iodobenzaldehyde

• ChemBase ID: 10642
• Molecular Formular: C7H5IO
• Molecular Mass: 232.01847
• Monoisotopic Mass: 231.93851278
• SMILES: c1cc(cc(c1)C=O)I
• Canonical SMILES: O=Cc1cccc(c1)I
• InChI: InChI=1S/C7H5IO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• InChIKey: RZODAQZAFOBFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzaldehyde
• IUPAC Traditional name: 3-iodobenzaldehyde
• Synonyms: 3-Iodobenzaldehyde; 1-Formyl-3-iodobenzene; 3-Iodobenzaldehyde; 3-碘苯甲醛

Database IDs

• CAS Number: 696-41-3
• MDL Number: MFCD00039573
• Beilstein Number: 1854653
• PubChem SID: 24879144; 160973949
• PubChem CID: 252610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6146927
• LogD (pH = 7.4): 2.6146927
• Log P: 2.6146927
• Molar Refractivity: 46.0045 cm^3
• Polarizability: 17.414076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 55-57°C; 57-60 °C(lit.); 57-60°C
• Boiling Point: 124-125°C/13mm; 124-125°C/13mm

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT, AIR SENSITIVE, KEEP COLD; Irritant/Store under inert gas/Keep Cold/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H4CHO

DETAILS

MP Biomedicals - 05201548

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 550760

Packaging
1 g in glass bottle