sodium 4-ethynylbenzoate

• ChemBase ID: 12852
• Molecular Formular: C9H5NaO2
• Molecular Mass: 168.12457
• Monoisotopic Mass: 168.01872368
• SMILES: [Na+].C(=O)(c1ccc(cc1)C#C)[O-]
• Canonical SMILES: C#Cc1ccc(cc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1
• InChIKey: VXBLAFDQGACQAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-ethynylbenzoate
• IUPAC Traditional name: sodium 4-ethynylbenzoate
• Synonyms: (4-Carboxyphenyl)acetylene sodium salt; 4-Ethynylbenzoic acid sodium salt; Sodium 4-ethynylbenzoate; 4-Ethynyl-benzoic acid sodium salt; 4-乙炔基苯甲酸钠

Database IDs

• CAS Number: 144693-65-2
• EC Number: 000-000-0
• MDL Number: MFCD03426026
• Beilstein Number: 5836538
• PubChem SID: 160976159
• PubChem CID: 23720426

CALCULATED PROPERTIES

• Acid pKa: 4.2319436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49316257
• LogD (pH = 7.4): -1.2298051
• Log P: 1.781664
• Molar Refractivity: 49.3236 cm^3
• Polarizability: 15.14171 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%