5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 37903
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(noc(c1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: CRTZVRLESCICCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33282-22-3
• MDL Number: MFCD06010034
• PubChem SID: 24883366; 161001210
• PubChem CID: 1133644

CALCULATED PROPERTIES

• Acid pKa: 3.905964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9525478
• LogD (pH = 7.4): -0.65800446
• Log P: 2.5524957
• Molar Refractivity: 54.2027 cm^3
• Polarizability: 21.513481 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C; 200.0 °C (dec.)(lit.)
• Partition Coefficient: 2.604
• Hydrophobicity(logP): 3.162

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H6ClNO3

DETAILS

Sigma Aldrich - 644994

Packaging
1, 5 g in glass bottle