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

• ChemBase ID: 59370
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: o1nccc1c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C10H9NO2/c1-7-2-3-9(12)8(6-7)10-4-5-11-13-10/h2-6,12H,1H3
• InChIKey: OZKYVNKXVHASGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-methyl-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 2-(5-Isoxazolyl)-4-methylphenol; 5-(2-Hydroxy-5-methylphenyl)isoxazole; 2-Isoxazol-5-yl-4-methylphenol; 2-(5-异噁唑基)-4-甲基苯酚; 2-(5-异唑基)-4-甲基苯酚

Database IDs

• CAS Number: 164171-56-6
• MDL Number: MFCD00218657
• PubChem SID: 162064133; 24870276
• PubChem CID: 5802540

CALCULATED PROPERTIES

• Acid pKa: 9.131637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1147716
• LogD (pH = 7.4): 2.1069446
• Log P: 2.114874
• Molar Refractivity: 49.5358 cm^3
• Polarizability: 19.638266 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C; 175-177 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 465453

Packaging
5 g in glass bottle