4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 151412
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: Cc1cc(c(cc1Cl)c1ccno1)O
• Canonical SMILES: Oc1cc(C)c(cc1c1ccno1)Cl
• InChI: InChI=1S/C10H8ClNO2/c1-6-4-9(13)7(5-8(6)11)10-2-3-12-14-10/h2-5,13H,1H3
• InChIKey: UTQSNRFGRKTOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 4-Chloro-2-(5-isoxazolyl)-5-methylphenol; 4-氯-2-(5-异噁唑基)-5-甲基苯酚

Database IDs

• CAS Number: 213690-32-5
• MDL Number: MFCD00799504
• PubChem SID: 24870278; 162245566
• PubChem CID: 6241829

CALCULATED PROPERTIES

• Acid pKa: 7.8562636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.717023
• LogD (pH = 7.4): 2.5897634
• Log P: 2.7189186
• Molar Refractivity: 54.3406 cm^3
• Polarizability: 21.498915 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8ClNO2

DETAILS

Sigma Aldrich - 465488

Packaging
5 g in glass bottle