2-ethynylbenzoic acid

• ChemBase ID: 78231
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: O=C(c1c(cccc1)C#C)O
• Canonical SMILES: C#Cc1ccccc1C(=O)O
• InChI: InChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
• InChIKey: IOSGANIYBODQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylbenzoic acid
• IUPAC Traditional name: 2-ethynylbenzoic acid
• Synonyms: 2-Ethynylbenzoic acid

Database IDs

• CAS Number: 33578-00-6
• PubChem SID: 162043025
• PubChem CID: 12688470

CALCULATED PROPERTIES

• Acid pKa: 3.4132392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29324457
• LogD (pH = 7.4): -1.6178671
• Log P: 1.781664
• Molar Refractivity: 38.4865 cm^3
• Polarizability: 15.229594 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true