(4S)-4-(trichloromethyl)oxetan-2-one

• ChemBase ID: 137948
• Molecular Formular: C4H3Cl3O2
• Molecular Mass: 189.42442
• Monoisotopic Mass: 187.91986238
• SMILES: C1[C@H](OC1=O)C(Cl)(Cl)Cl
• Canonical SMILES: ClC([C@@H]1CC(=O)O1)(Cl)Cl
• InChI: InChI=1S/C4H3Cl3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2/t2-/m0/s1
• InChIKey: CPNBMBBRKINRNE-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(trichloromethyl)oxetan-2-one
• IUPAC Traditional name: (4S)-4-(trichloromethyl)oxetan-2-one
• Synonyms: β-Trichloromethyl-β-propiolactone; 4-(Trichloromethyl)-2-oxetanone; (S)-(+)-3-Hydroxy-4,4,4-trichlorobutyric β-lactone; β-三氯甲基-β-丙内酯; 4-(三氯甲基)-2-氧杂环丁烷酮; (S)-(+)-3-羟基-4,4,4-三氯丁基 β-内酯

Database IDs

• CAS Number: 16493-63-3
• MDL Number: MFCD00075184
• PubChem SID: 162232208
• PubChem CID: 10987048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4958133
• LogD (pH = 7.4): 1.4958133
• Log P: 1.4958133
• Molar Refractivity: 35.1778 cm^3
• Polarizability: 14.050915 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

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

Product Information

• Purity: 99%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C4H3Cl3O2