2-chloro(2H4)ethan-1-ol

• ChemBase ID: 137556
• Molecular Formular: C2H5ClO
• Molecular Mass: 80.5135
• Monoisotopic Mass: 80.00289246
• SMILES: C(CCl)O
• Canonical SMILES: OCCCl
• InChI: InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
• InChIKey: SZIFAVKTNFCBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-chloro(^2H₄)ethanol
• Synonyms: Ethylene-d4 chlorohydrin; 2-Chloroethanol-1,1,2,2-d4; 亚乙基-d4 氯乙醇; 2-氯乙醇-1,1,2,2-d4

Database IDs

• CAS Number: 117067-62-6
• MDL Number: MFCD00142896
• PubChem SID: 24871989; 162231818
• PubChem CID: 16213274

CALCULATED PROPERTIES

• Acid pKa: 14.855936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14591278
• LogD (pH = 7.4): 0.14591277
• Log P: 0.14591278
• Molar Refractivity: 17.6046 cm^3
• Polarizability: 6.9400673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -89 °C(lit.)
• Boiling Point: 129 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.260 g/mL at 25 °C
• Refractive Index: n20/D 1.441(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1135
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 7/9-28-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300 +H310 + H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 1135 6.1/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 84.45 by atom % calculation
• Linear Formula: ClCD2CD2OH

DETAILS

Sigma Aldrich - 486361

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.