4-(4-hydroxybut-1-yn-1-yl)benzaldehyde

• ChemBase ID: 143958
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1cc(ccc1C=O)C#CCCO
• Canonical SMILES: OCCC#Cc1ccc(cc1)C=O
• InChI: InChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9,12H,2,8H2
• InChIKey: JNMGWHGSRGUHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybut-1-yn-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-hydroxybut-1-yn-1-yl)benzaldehyde
• Synonyms: 4-(4-Hydroxybut-1-yn-1-yl)benzaldehyde; 4-(4-hydroxybut-1-yn-1-yl)benzaldehyde

Database IDs

• CAS Number: 544707-13-3
• MDL Number: MFCD03406287
• PubChem SID: 162238175
• PubChem CID: 28063275

CALCULATED PROPERTIES

• Acid pKa: 15.595892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6809036
• LogD (pH = 7.4): 1.6809036
• Log P: 1.6809036
• Molar Refractivity: 49.8448 cm^3
• Polarizability: 19.096989 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - CBR00215

Other Notes
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