3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

• ChemBase ID: 142735
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: Cc1c(c(no1)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1c(C)onc1c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO2/c1-7-10(6-14)11(13-15-7)8-2-4-9(12)5-3-8/h2-6H,1H3
• InChIKey: GKFSKVZRERHBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
• Synonyms: 3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxaldehyde; 3-(4-氟苯基)-5-甲基异噁唑-4-甲醛; 3-(4-氟苯基)-5-甲基异恶唑-4-甲醛

Database IDs

• CAS Number: 869496-66-2
• MDL Number: MFCD11656172
• PubChem SID: 162236961
• PubChem CID: 16728291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4256308
• LogD (pH = 7.4): 2.4256325
• Log P: 2.4256325
• Molar Refractivity: 54.2143 cm^3
• Polarizability: 20.593712 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C; 97-100°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C11H8FNO2

DETAILS

Sigma Aldrich - 703265

Packaging
1 g in glass bottle