2-methoxy-5-methylbenzene-1,3-dicarbaldehyde

• ChemBase ID: 113332
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(c(c(cc(c1)C)C=O)OC)C=O
• Canonical SMILES: COc1c(C=O)cc(cc1C=O)C
• InChI: InChI=1S/C10H10O3/c1-7-3-8(5-11)10(13-2)9(4-7)6-12/h3-6H,1-2H3
• InChIKey: MHSIFDSGOLPDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylbenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-methoxy-5-methylbenzene-1,3-dicarbaldehyde
• Synonyms: 2-Methoxy-5-methyl-benzene-1,3-dicarbaldehyde

Database IDs

• CAS Number: 71128-83-1
• MDL Number: MFCD00135126
• PubChem SID: 162097967
• PubChem CID: 1534766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7540007
• LogD (pH = 7.4): 1.7540007
• Log P: 1.7540007
• Molar Refractivity: 50.7304 cm^3
• Polarizability: 18.411854 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.084

Product Information

• Purity: 95+%