1-(2-fluorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 16095
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: n1(c2c(F)cccc2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccccc1F
• InChI: InChI=1S/C11H8FNO/c12-10-5-1-2-6-11(10)13-7-3-4-9(13)8-14/h1-8H
• InChIKey: OZPMLPOKUHSRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2-fluorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(2-Fluorophenyl)-1H-pyrrole-2-carboxaldehyde; 1-(2-Fluorophenyl)-1H-pyrrole-2-carbaldehyde; 1-(2-Fluorophenyl)pyrrole-2-carboxaldehyde 95%; 1-(2-氟苯基)1H-吡咯-2-甲醛

Database IDs

• CAS Number: 132407-65-9
• MDL Number: MFCD01443629
• PubChem SID: 160979402
• PubChem CID: 1489915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7099698
• LogD (pH = 7.4): 2.7099698
• Log P: 2.7099698
• Molar Refractivity: 62.4883 cm^3
• Polarizability: 19.861078 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >97%