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

• ChemBase ID: 148310
• Molecular Formular: C5H5Cl3O2
• Molecular Mass: 203.451
• Monoisotopic Mass: 201.93551244
• SMILES: C[C@]1(CC(=O)O1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC([C@]1(C)CC(=O)O1)(Cl)Cl
• InChI: InChI=1S/C5H5Cl3O2/c1-4(5(6,7)8)2-3(9)10-4/h2H2,1H3/t4-/m0/s1
• InChIKey: MIYJBPXTAZJPGX-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-methyl-4-(trichloromethyl)oxetan-2-one
• IUPAC Traditional name: (4S)-4-methyl-4-(trichloromethyl)oxetan-2-one
• Synonyms: (S)-(-)-3-Hydroxy-3-methyl-4,4,4-trichlorobutyric β-lactone; (S)-(-)-4-Methyl-4-(trichloromethyl)-2-oxetanone; (S)-(-)-3-羟基-3-甲基-4,4,4-三氯丁酸 β-内酯; (S)-(-)-4-甲基-4-(三氯甲基)-2-噁丁烷酮

Database IDs

• CAS Number: 93206-60-1
• MDL Number: MFCD00070600
• Beilstein Number: 5730853
• PubChem SID: 24860788; 162242486
• PubChem CID: 11264161

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7763898
• LogD (pH = 7.4): 1.7763898
• Log P: 1.7763898
• Molar Refractivity: 39.816 cm^3
• Polarizability: 15.833221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 43-44 °C(lit.)
• Boiling Point: 120 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]27/D -6.0°, c = 2 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%
• Empirical Formula (Hill Notation): C5H5Cl3O2

DETAILS

Sigma Aldrich - 340243

Packaging
5 g in glass bottle