2-(chloromethyl)oxolane

• ChemBase ID: 152708
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C1CC(OC1)CCl
• Canonical SMILES: ClCC1CCCO1
• InChI: InChI=1S/C5H9ClO/c6-4-5-2-1-3-7-5/h5H,1-4H2
• InChIKey: IVJLGIMHHWKRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)oxolane
• IUPAC Traditional name: 2-chloromethyl tetrahydrofuran
• Synonyms: 2-(Chloromethyl)tetrahydrofuran; Tetrahydrofurfuryl chloride; Tetrahydrofurfuryl chloride; 2-(chloromethyl)oxolane; 2-氯甲基四氢呋喃; 四氢糠氯; 氯化氢糠

Database IDs

• CAS Number: 3003-84-7
• EC Number: 221-102-3
• MDL Number: MFCD00005370
• Beilstein Number: 102716
• PubChem SID: 162246851; 24888897
• PubChem CID: 18150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2546039
• LogD (pH = 7.4): 1.2546039
• Log P: 1.2546039
• Molar Refractivity: 29.567 cm^3
• Polarizability: 11.759794 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Boiling Point: 150-151 °C(lit.); 150-151°C; 41-43 °C/11 mmHg(lit.)
• Flash Point: 113 °F; 45 °C; 47°C(116°F)
• Density: 1.108; 1.11 g/mL at 25 °C(lit.)
• Refractive Index: 1.4550; n20/D 1.455(lit.); n20/D 1.456
• Hydrophobicity(logP): 1.108

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: LU0350000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Empirical Formula (Hill Notation): C5H9ClO

DETAILS

Sigma Aldrich - 87420

Packaging
25 mL in glass bottle