3-ethenylbenzaldehyde

• ChemBase ID: 146284
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C=Cc1cccc(c1)C=O
• Canonical SMILES: C=Cc1cccc(c1)C=O
• InChI: InChI=1S/C9H8O/c1-2-8-4-3-5-9(6-8)7-10/h2-7H,1H2
• InChIKey: CATOVPRCMWIZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylbenzaldehyde
• IUPAC Traditional name: 3-ethenylbenzaldehyde
• Synonyms: 3-Vinylbenzaldehyde; 3-乙烯基苯甲醛

Database IDs

• CAS Number: 19955-99-8
• MDL Number: MFCD02093761
• PubChem SID: 24874294; 162240482
• PubChem CID: 39390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4224503
• LogD (pH = 7.4): 2.4224503
• Log P: 2.4224503
• Molar Refractivity: 42.3283 cm^3
• Polarizability: 15.760554 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.58(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: H2C=CHC6H4CHO

DETAILS

Sigma Aldrich - 523062

Packaging
5 g in glass bottle