2-hydroxybenzene-1,3,5-tricarbaldehyde

• ChemBase ID: 42638
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: c1(c(c(cc(c1)C=O)C=O)O)C=O
• Canonical SMILES: O=Cc1cc(C=O)c(c(c1)C=O)O
• InChI: InChI=1S/C9H6O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-5,13H
• InChIKey: HKAZHQGKWVMFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzene-1,3,5-tricarbaldehyde
• IUPAC Traditional name: 2-hydroxybenzene-1,3,5-tricarbaldehyde
• Synonyms: 2-Hydroxy-1,3,5-benzenetricarbaldehyde; 2-hydroxybenzene-1,3,5-tricarboxaldehyde

Database IDs

• CAS Number: 81502-74-1
• MDL Number: MFCD01314207
• PubChem SID: 162047401
• PubChem CID: 2794902

CALCULATED PROPERTIES

• Acid pKa: 5.215924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6494447
• LogD (pH = 7.4): 0.31902534
• Log P: 2.1071875
• Molar Refractivity: 47.7909 cm^3
• Polarizability: 16.689756 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202 °C; 201-202°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%