methyl 2-(3-hydroxyprop-1-yn-1-yl)benzoate

• ChemBase ID: 70399
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C(=O)(c1c(cccc1)C#CCO)OC
• Canonical SMILES: OCC#Cc1ccccc1C(=O)OC
• InChI: InChI=1S/C11H10O3/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7,12H,8H2,1H3
• InChIKey: YSEORDDJWGLYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-hydroxyprop-1-yn-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(3-hydroxyprop-1-yn-1-yl)benzoate
• Synonyms: Methyl 2-(3-hydroxyprop-1-yn-1-yl)benzoate

Database IDs

• CAS Number: 103606-72-0
• MDL Number: MFCD04039138
• PubChem SID: 162036118
• PubChem CID: 4321316

CALCULATED PROPERTIES

• Acid pKa: 14.073137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.683217
• LogD (pH = 7.4): 1.6832169
• Log P: 1.683217
• Molar Refractivity: 50.5311 cm^3
• Polarizability: 19.792145 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%