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

• ChemBase ID: 59371
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: o1nccc1c1c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C9H6ClNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H
• InChIKey: AAJXJLYUWKMQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-chloro-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 5-(5-Chloro-2-hydroxyphenyl)isoxazole; 4-Chloro-2-isoxazol-5-ylphenol; 4-Chloro-2-(5-isoxazolyl)phenol; 4-氯-2-(5-异噁唑基)苯酚

Database IDs

• CAS Number: 86176-56-9
• MDL Number: MFCD00218660
• PubChem SID: 162064134; 24870275
• PubChem CID: 6034613

CALCULATED PROPERTIES

• Acid pKa: 7.761417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2031407
• LogD (pH = 7.4): 2.0499966
• Log P: 2.205497
• Molar Refractivity: 49.2994 cm^3
• Polarizability: 19.739058 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200 °C(lit.); 200-204°C

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: 97%
• Empirical Formula (Hill Notation): C9H6ClNO2

DETAILS

Sigma Aldrich - 465437

Packaging
5 g in glass bottle