2,5-dimethoxybenzene-1,4-dicarbaldehyde

• ChemBase ID: 80253
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=Cc1c(cc(c(c1)OC)C=O)OC
• Canonical SMILES: COc1cc(C=O)c(cc1C=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-6H,1-2H3
• InChIKey: YSIIHTHHMPYKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2,5-dimethoxybenzene-1,4-dicarbaldehyde
• Synonyms: 2,5-dimethoxyterephthalaldehyde; 2,5-Dimethoxybenzene-1,4-dicarboxaldehyde; 2,5-二甲氧基苯-1,4-二甲醛

Database IDs

• CAS Number: 7310-97-6
• MDL Number: MFCD00017606
• PubChem SID: 162067373
• PubChem CID: 606648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0829079
• LogD (pH = 7.4): 1.0829079
• Log P: 1.0829079
• Molar Refractivity: 52.1524 cm^3
• Polarizability: 19.196074 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10O4

DETAILS

Sigma Aldrich - 715026

Packaging
1 g in glass bottle