2-(4-hydroxyphenyl)acetaldehyde

• ChemBase ID: 90280
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: Oc1ccc(cc1)CC=O
• Canonical SMILES: O=CCc1ccc(cc1)O
• InChI: InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
• InChIKey: IPRPPFIAVHPVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)acetaldehyde
• IUPAC Traditional name: p-hydroxyphenylacetaldehyde
• Synonyms: 4-Hydroxybenzeneacetaldehyde; (p-Hydroxyphenyl)acetaldehyde; 4-Hydroxyphenylacetaldehyde, approximately >15% by weight in Ethyl Acetate; 4-(2-Oxoethyl)phenol; 4-Hydroxyphenylacetaldehyde

Database IDs

• CAS Number: 7339-87-9
• MDL Number: MFCD03411043
• PubChem SID: 162077110
• PubChem CID: 440113

CALCULATED PROPERTIES

• Acid pKa: 9.498769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1487693
• LogD (pH = 7.4): 1.1453868
• Log P: 1.1488125
• Molar Refractivity: 38.4211 cm^3
• Polarizability: 14.682836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Liquid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

DETAILS

Toronto Research Chemicals - H949050

An intermediate in the metabolic pathway in yeast.This compound contains p-Hydroxybenzaldehyde.