4-chlorooxane

• ChemBase ID: 137730
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C1COCCC1Cl
• Canonical SMILES: ClC1CCOCC1
• InChI: InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2
• InChIKey: DHRSKOBIDIDMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorooxane
• IUPAC Traditional name: 4-chlorooxane
• Synonyms: 4-Chloro-tetrahydro-2H-pyran; 4-Chlorotetrahydropyran; 4-CHLOROTETRAHYDROPYRAN; 4-chlorotetrahydro-2H-pyran; 4-氯-四氢-2H-吡喃; 4-氯四氢吡喃

Database IDs

• CAS Number: 1768-64-5
• MDL Number: MFCD00074911
• PubChem SID: 24859875; 162231991
• PubChem CID: 137202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.79720086
• LogD (pH = 7.4): 0.79720086
• Log P: 0.79720086
• Molar Refractivity: 29.7878 cm^3
• Polarizability: 11.760083 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.114 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C5H9ClO

DETAILS

Sigma Aldrich - 330655

Packaging
5 g in glass bottle