4-(3-hydroxyprop-1-yn-1-yl)benzoic acid

• ChemBase ID: 91650
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: OCC#Cc1ccc(cc1)C(=O)O
• Canonical SMILES: OCC#Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)
• InChIKey: LEPOYFHYEJNVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-yn-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-hydroxyprop-1-yn-1-yl)benzoic acid
• Synonyms: 4-(3-Hydroxyprop-1-ynyl)benzoic acid

Database IDs

• CAS Number: 83197-50-2
• MDL Number: MFCD04039090
• PubChem SID: 162078349
• PubChem CID: 5201737

CALCULATED PROPERTIES

• Acid pKa: 4.2150097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03283253
• LogD (pH = 7.4): -1.6858647
• Log P: 1.337323
• Molar Refractivity: 45.762 cm^3
• Polarizability: 17.707474 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant