2,5-bis(octyloxy)benzene-1,4-dicarbaldehyde

• ChemBase ID: 151969
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: CCCCCCCCOc1cc(c(cc1C=O)OCCCCCCCC)C=O
• Canonical SMILES: CCCCCCCCOc1cc(C=O)c(cc1C=O)OCCCCCCCC
• InChI: InChI=1S/C24H38O4/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
• InChIKey: HBPJKNOOUOGSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(octyloxy)benzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2,5-bis(octyloxy)benzene-1,4-dicarbaldehyde
• Synonyms: 2,5-Bis(octyloxy)terephthalaldehyde; 2,5-双(辛氧基)对苯二甲醛

Database IDs

• CAS Number: 123440-34-6
• MDL Number: MFCD02063373
• PubChem SID: 162246115; 24880315
• PubChem CID: 3885873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.2872553
• LogD (pH = 7.4): 7.2872553
• Log P: 7.2872553
• Molar Refractivity: 116.7076 cm^3
• Polarizability: 44.937996 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)7O]2C6H2(CHO)2

DETAILS

Sigma Aldrich - 566713

Application
Monomeric precursor for cyano-PPV light-emitting polymer.
Packaging
1 g in glass bottle