5-(4-chlorophenyl)-1,2-oxazole-3-carbaldehyde

• ChemBase ID: 142347
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1cc(ccc1c1cc(no1)C=O)Cl
• Canonical SMILES: O=Cc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-6H
• InChIKey: TUGDVOPMQBYENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-(4-Chlorophenyl)isoxazole-3-carboxaldehyde; 5-(4-氯苯基)异噁唑-3-甲醛

Database IDs

• CAS Number: 763109-09-7
• MDL Number: MFCD06199345
• PubChem SID: 24883369; 162236577
• PubChem CID: 16217816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.896108
• LogD (pH = 7.4): 2.896108
• Log P: 2.896108
• Molar Refractivity: 53.5173 cm^3
• Polarizability: 21.041458 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 26-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6ClNO2

DETAILS

Sigma Aldrich - 645036

Packaging
1, 5 g in glass bottle