4-ethynylbenzaldehyde

• ChemBase ID: 73420
• Molecular Formular: C9H6O
• Molecular Mass: 130.14334
• Monoisotopic Mass: 130.04186481
• SMILES: O=Cc1ccc(cc1)C#C
• Canonical SMILES: O=Cc1ccc(cc1)C#C
• InChI: InChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H
• InChIKey: BGMHQBQFJYJLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylbenzaldehyde
• IUPAC Traditional name: 4-ethynylbenzaldehyde
• Synonyms: 4-Ethynylbenzaldehyde; 4-Ethynylbenzaldehyde; 4-乙炔基苯甲醛

Database IDs

• CAS Number: 63697-96-1
• MDL Number: MFCD05664348
• PubChem SID: 24881694; 162038340
• PubChem CID: 2771645

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: 14.803938 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.); 89-93°C

Safety Information

• Storage Warning: Irritant/Harmful/Store under Argon/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HC≡CC6H4CHO

DETAILS

Sigma Aldrich - 597430

Packaging
1, 5 g in glass bottle