5-phenylfuran-2-carbaldehyde

• ChemBase ID: 121466
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c1(oc(cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C11H8O2/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: BMJHNNPEPBZULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylfuran-2-carbaldehyde
• IUPAC Traditional name: 5-phenylfuran-2-carbaldehyde
• Synonyms: 5-Phenyl-2-furaldehyde; 5-phenylfuran-2-carbaldehyde; 2-ForMyl-5-phenylfuran; 5-苯基-2-糠醛

Database IDs

• CAS Number: 13803-39-9
• MDL Number: MFCD01910161
• PubChem SID: 24874570; 162215819
• PubChem CID: 2769420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3132212
• LogD (pH = 7.4): 2.3132212
• Log P: 2.3132212
• Molar Refractivity: 50.0466 cm^3
• Polarizability: 20.070755 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 33°C; 29-33 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 2.769

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

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C11H8O2

DETAILS

Sigma Aldrich - 526673

Packaging
1, 5 g in glass bottle