3-ethynylbenzoic acid

• ChemBase ID: 143358
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: C#Cc1cccc(c1)C(=O)O
• Canonical SMILES: C#Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
• InChIKey: PHPIMLZTBYCDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylbenzoic acid
• IUPAC Traditional name: 3-ethynylbenzoic acid
• Synonyms: 3-ethynylbenzoic acid; 3-Ethynylbenzoic acid; 3-Ethynyl-benzoic acid

Database IDs

• CAS Number: 10601-99-7
• MDL Number: MFCD06658448
• PubChem SID: 162237578
• PubChem CID: 15897047

CALCULATED PROPERTIES

• Acid pKa: 3.950202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22431704
• LogD (pH = 7.4): -1.4052687
• Log P: 1.781664
• Molar Refractivity: 38.4865 cm^3
• Polarizability: 15.227272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-171 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: nwg
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H6O2

DETAILS

Sigma Aldrich - 724645

Packaging
1 g in glass bottle