1-chloro-2-[(2-chloroethoxy)methoxy]ethane

• ChemBase ID: 10657
• Molecular Formular: C5H10Cl2O2
• Molecular Mass: 173.0377
• Monoisotopic Mass: 172.00578492
• SMILES: C(OCOCCCl)CCl
• Canonical SMILES: ClCCOCOCCCl
• InChI: InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2
• InChIKey: NLXGURFLBLRZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(2-chloroethoxy)methoxy]ethane
• IUPAC Traditional name: bis(2-chloroethoxy)methane
• Synonyms: Bis(2-chloroethoxy)methane

Database IDs

• CAS Number: 111-91-1
• EC Number: 203-920-2
• MDL Number: MFCD00045293
• PubChem SID: 160973964
• PubChem CID: 8147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5166546
• LogD (pH = 7.4): 1.5166546
• Log P: 1.5166546
• Molar Refractivity: 37.552097 cm^3
• Polarizability: 15.132194 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -33°C
• Boiling Point: 112°C/20mm; 218°C
• Density: 1.2339 g/ml

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• RTECS: PA3675000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• TSCA Listed: false

Product Information

• Purity: 97%