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

• ChemBase ID: 142451
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: Cc1c(c(no1)c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1c(C)onc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-7-10(6-14)11(13-15-7)8-2-4-9(12)5-3-8/h2-6H,1H3
• InChIKey: GOUFUYDURDQXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127426-59-9
• MDL Number: MFCD12196084
• PubChem SID: 162236680
• PubChem CID: 15121512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8869739
• LogD (pH = 7.4): 2.8869753
• Log P: 2.8869753
• Molar Refractivity: 58.8027 cm^3
• Polarizability: 22.796402 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8ClNO2

DETAILS

Sigma Aldrich - 703281

Packaging
1 g in glass bottle