5-(trichloromethyl)-4,5-dihydro-1,2-oxazol-5-ol

• ChemBase ID: 84538
• Molecular Formular: C4H4Cl3NO2
• Molecular Mass: 204.43906
• Monoisotopic Mass: 202.93076141
• SMILES: O1C(C(Cl)(Cl)Cl)(CC=N1)O
• Canonical SMILES: ClC(C1(O)CC=NO1)(Cl)Cl
• InChI: InChI=1S/C4H4Cl3NO2/c5-4(6,7)3(9)1-2-8-10-3/h2,9H,1H2
• InChIKey: VHZMBXBPSPAPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trichloromethyl)-4,5-dihydro-1,2-oxazol-5-ol
• IUPAC Traditional name: 5-(trichloromethyl)-4H-1,2-oxazol-5-ol
• Synonyms: 5-(trichloromethyl)-4,5-dihydroisoxazol-5-ol; 5-Hydroxy-5-trichloromethyl-4,5-dihydroisoxazole; 5-Trichloromethyl-4,5-dihydro-5-isoxazolol; 5-羟基-5-三氯甲基-4,5-二氢异噁唑; 5-三氯甲基-4,5-二氢-5-异噁唑醇

Database IDs

• CAS Number: 34648-11-8
• MDL Number: MFCD00219951
• Beilstein Number: 2250086
• PubChem SID: 162071654
• PubChem CID: 2782182

CALCULATED PROPERTIES

• Acid pKa: 8.837853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3887727
• LogD (pH = 7.4): 1.3735098
• Log P: 1.3890593
• Molar Refractivity: 39.2546 cm^3
• Polarizability: 15.34735 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C4H4Cl3NO2

DETAILS

Sigma Aldrich - 711519

Packaging
5 g in poly bottle