6-chloro-2H-pyran-2-one

• ChemBase ID: 135744
• Molecular Formular: C5H3ClO2
• Molecular Mass: 130.52912
• Monoisotopic Mass: 129.98215702
• SMILES: c1cc(=O)oc(c1)Cl
• Canonical SMILES: Clc1cccc(=O)o1
• InChI: InChI=1S/C5H3ClO2/c6-4-2-1-3-5(7)8-4/h1-3H
• InChIKey: XKFPZGLJYHAVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-pyran-2-one
• IUPAC Traditional name: 6-chloropyran-2-one
• Synonyms: 6-Chloropyran-2-one; 6-Chloropyran-2H-one; 6-氯吡喃-2-酮; 6-氯吡喃-2H-酮

Database IDs

• CAS Number: 20357-65-7
• MDL Number: MFCD05664381
• PubChem SID: 162230017; 24882531
• PubChem CID: 11446349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4153337
• LogD (pH = 7.4): 1.4153337
• Log P: 1.4153337
• Molar Refractivity: 40.9457 cm^3
• Polarizability: 11.429001 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.356 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5560(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3ClO2