2,2,2-trichloro-1-ethoxyethan-1-ol

• ChemBase ID: 65911
• Molecular Formular: C4H7Cl3O2
• Molecular Mass: 193.45618
• Monoisotopic Mass: 191.9511625
• SMILES: C(C(OCC)O)(Cl)(Cl)Cl
• Canonical SMILES: CCOC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C4H7Cl3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
• InChIKey: DLHWKJDYXPNWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-ethoxyethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-ethoxyethanol
• Synonyms: 2,2,2-Trichloro-1-ethoxyethanol; Chloral alcoholate; Chloral ethyl hemiacetal; 2,2,2-Trichloro-1-ethoxyethanol; 2,2,2-三氯-1-乙氧基乙醇

Database IDs

• CAS Number: 515-83-3
• EC Number: 208-211-1
• MDL Number: MFCD00013668
• Beilstein Number: 1209355
• Merck Index: 142069
• PubChem SID: 162031650
• PubChem CID: 10587

CALCULATED PROPERTIES

• Acid pKa: 9.6732025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6922604
• LogD (pH = 7.4): 1.6899828
• Log P: 1.6922895
• Molar Refractivity: 38.7455 cm^3
• Polarizability: 15.248705 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C
• Boiling Point: 116°C
• Flash Point: 73°C(163°F)
• Density: 1.143

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• RTECS: KM4725000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%