4-iodobenzaldehyde

• ChemBase ID: 10643
• Molecular Formular: C7H5IO
• Molecular Mass: 232.01847
• Monoisotopic Mass: 231.93851278
• SMILES: O=Cc1ccc(I)cc1
• Canonical SMILES: O=Cc1ccc(cc1)I
• InChI: InChI=1S/C7H5IO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: NIEBHDXUIJSHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzaldehyde
• IUPAC Traditional name: 4-iodobenzaldehyde
• Synonyms: 4-Iodobenzaldehyde; 4-iodobenzenecarbaldehyde; 4-Iodobenzaldehyde; 4-碘苯甲醛

Database IDs

• CAS Number: 15164-44-0
• MDL Number: MFCD00039576
• Beilstein Number: 636101
• PubChem SID: 160973950; 24855886
• PubChem CID: 96657

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: 17.413862 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C; 76-78°C; 77 - 79 °C; 78-82 °C(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT, AIR SENSITIVE, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: >95%; 96%; 97%; 98%; 98+%
• Linear Formula: IC6H4CHO

DETAILS

Sigma Aldrich - 263826

Packaging
1 g in glass bottle