4-hydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 74080
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: O=Cc1c(ccc(c1)C=O)O
• Canonical SMILES: O=Cc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C8H6O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-5,11H
• InChIKey: FEUATHOQKVGPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 4-hydroxybenzene-1,3-dicarbaldehyde
• Synonyms: 5-Formylsalicylaldehyde; 5-Formyl-2-hydroxybenzaldehyde; 4-Hydroxyisophthalaldehyde; 5-FORMYLSALICYLALDEHYDE; 4-羟基间苯二甲醛; 2,4-二甲酰基苯酚

Database IDs

• CAS Number: 3328-70-9
• MDL Number: MFCD00003334
• PubChem SID: 162038999
• PubChem CID: 165106

CALCULATED PROPERTIES

• Acid pKa: 6.2328334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6716175
• LogD (pH = 7.4): 0.5977352
• Log P: 1.7446852
• Molar Refractivity: 41.2069 cm^3
• Polarizability: 14.748507 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant/Store under Argon/Keep Cold
• 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

DETAILS

MP Biomedicals - 02158188

(4-Hydroxyisophthalaldehyde)