benzene-1,3,5-tricarbaldehyde

• ChemBase ID: 50509
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: c1(cc(cc(c1)C=O)C=O)C=O
• Canonical SMILES: O=Cc1cc(C=O)cc(c1)C=O
• InChI: InChI=1S/C9H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-6H
• InChIKey: AEKQNAANFVOBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3,5-tricarbaldehyde
• IUPAC Traditional name: benzene-1,3,5-tricarbaldehyde
• Synonyms: Benzene-1,3,5-tricarbaldehyde

Database IDs

• CAS Number: 3163-76-6
• MDL Number: MFCD00182470
• PubChem SID: 162055272
• PubChem CID: 2747968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1107528
• LogD (pH = 7.4): 1.1107528
• Log P: 1.1107528
• Molar Refractivity: 45.81 cm^3
• Polarizability: 16.032467 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%