4-ethynylbenzoic acid

• ChemBase ID: 69498
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: C(=O)(c1ccc(cc1)C#C)O
• Canonical SMILES: C#Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
• InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylbenzoic acid
• IUPAC Traditional name: 4-ethynylbenzoic acid
• Synonyms: 4-Ethynylbenzoic acid

Database IDs

• CAS Number: 10602-00-3
• MDL Number: MFCD00168819
• PubChem SID: 162035224
• PubChem CID: 589706

CALCULATED PROPERTIES

• Acid pKa: 4.2319436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49316257
• LogD (pH = 7.4): -1.2298051
• Log P: 1.781664
• Molar Refractivity: 38.4865 cm^3
• Polarizability: 15.22724 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%