2,2-dichloroethan-1-ol

• ChemBase ID: 107824
• Molecular Formular: C2H4Cl2O
• Molecular Mass: 114.95856
• Monoisotopic Mass: 113.96392011
• SMILES: OCC(Cl)Cl
• Canonical SMILES: OCC(Cl)Cl
• InChI: InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2
• InChIKey: IDJOCJAIQSKSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroethan-1-ol
• IUPAC Traditional name: 2,2-dichloroethanol
• Synonyms: 2,2-Dichloroethanol; 2,2-DICHLOROETHANOL; 2,2-二氯乙醇

Database IDs

• CAS Number: 598-38-9
• EC Number: 209-931-9
• MDL Number: MFCD00004700
• PubChem SID: 24894010; 162093722
• PubChem CID: 11718

CALCULATED PROPERTIES

• Acid pKa: 13.558626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.81461304
• LogD (pH = 7.4): 0.81461275
• Log P: 0.81461304
• Molar Refractivity: 22.6587 cm^3
• Polarizability: 8.904082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 1.404 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• RTECS: KK4100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 7-23-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: Cl2CHCH2OH

DETAILS

MP Biomedicals - 05205150

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D61806

Packaging
10 g in glass bottle