3-ethynylbenzaldehyde

• ChemBase ID: 73419
• Molecular Formular: C9H6O
• Molecular Mass: 130.14334
• Monoisotopic Mass: 130.04186481
• SMILES: O=Cc1cccc(c1)C#C
• Canonical SMILES: O=Cc1cccc(c1)C#C
• InChI: InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
• InChIKey: IGIUWNVGCVCNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylbenzaldehyde
• IUPAC Traditional name: 3-ethynylbenzaldehyde
• Synonyms: (3-Formylphenyl)acetylene; 3-Ethynylbenzaldehyde; 3-Ethynylbenzaldehyde

Database IDs

• CAS Number: 77123-56-9
• MDL Number: MFCD06245349
• PubChem SID: 162038339
• PubChem CID: 2771644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8365835
• LogD (pH = 7.4): 1.8365835
• Log P: 1.8365835
• Molar Refractivity: 37.8143 cm^3
• Polarizability: 14.804122 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6O

DETAILS

Sigma Aldrich - 725021

Packaging
250 mg in glass bottle