(6S)-6-(chloromethyl)-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 135773
• Molecular Formular: C6H7ClO2
• Molecular Mass: 146.57158
• Monoisotopic Mass: 146.01345714
• SMILES: C1C=CC(=O)O[C@@H]1CCl
• Canonical SMILES: ClC[C@@H]1CC=CC(=O)O1
• InChI: InChI=1S/C6H7ClO2/c7-4-5-2-1-3-6(8)9-5/h1,3,5H,2,4H2/t5-/m0/s1
• InChIKey: NVMBKTXDBXNDQK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(chloromethyl)-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: (6S)-6-(chloromethyl)-5,6-dihydropyran-2-one
• Synonyms: (S)-6-Chloromethyl-5,6-dihydro-pyran-2-one; (S)-6-氯甲基-5,6-二氢吡喃-2-酮

Database IDs

• CAS Number: 135999-61-0
• MDL Number: MFCD06411704
• PubChem SID: 162230045; 24850213
• PubChem CID: 11355554

CALCULATED PROPERTIES

• Acid pKa: 16.1728
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5495337
• LogD (pH = 7.4): 1.5495337
• Log P: 1.5495337
• Molar Refractivity: 35.0159 cm^3
• Polarizability: 13.475415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -162.0±2.0, c = 0.5 in chloroform

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C6H7ClO2

DETAILS

Sigma Aldrich - 16749

Packaging
1 g in poly tube