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

• ChemBase ID: 91649
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=C(c1cccc(c1)C#CCO)O
• Canonical SMILES: OCC#Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8O3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2,(H,12,13)
• InChIKey: YNURZLOEFNTCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyprop-1-yn-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3-hydroxyprop-1-yn-1-yl)benzoic acid
• Synonyms: 3-(3-Hydroxyprop-1-ynyl)benzoic acid 95%

Database IDs

• CAS Number: 132545-15-4
• MDL Number: MFCD04039089
• PubChem SID: 162078348
• PubChem CID: 5051581

CALCULATED PROPERTIES

• Acid pKa: 3.9478495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22228763
• LogD (pH = 7.4): -1.8508911
• Log P: 1.337323
• Molar Refractivity: 45.762 cm^3
• Polarizability: 17.707487 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant