5,6-dihydro-1,4-dioxine-2-carbonyl chloride

• ChemBase ID: 117494
• Molecular Formular: C5H5ClO3
• Molecular Mass: 148.5444
• Monoisotopic Mass: 147.9927217
• SMILES: C1(=COCCO1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1=COCCO1
• InChI: InChI=1S/C5H5ClO3/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2
• InChIKey: UORKABFBRTYEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxine-2-carbonyl chloride
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxine-2-carbonyl chloride
• Synonyms: 5,6-dihydro-1,4-dioxine-2-carbonyl chloride

Database IDs

• CAS Number: 61564-99-6
• MDL Number: MFCD13173540
• PubChem SID: 162102646
• PubChem CID: 12308569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.011336621
• LogD (pH = 7.4): 0.011336621
• Log P: 0.011336621
• Molar Refractivity: 32.6284 cm^3
• Polarizability: 12.469327 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.52

Product Information

• Purity: 95+%