2-chloroethan-1-ol

• ChemBase ID: 123398
• Molecular Formular: C2H5ClO
• Molecular Mass: 80.5135
• Monoisotopic Mass: 80.00289246
• SMILES: ClCCO
• 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-chloroethan-1-ol
• IUPAC Traditional name: 2-chloroethanol
• Synonyms: 2-Chloroethanol; 2-chloroethanol; Chloroethanol; 2-Chloro-1-ethanol; β-Chloroethanol; δ-Chloroethanol; 2-Chloroethyl alcohol; Ethylchlorhydrin; Ethylene chlorohydrin; Glycol chlorohydrin; Glycol monochlorohydrin; 2-Hydroxyethyl chloride; β-Hydroxyethyl chloride; 2-Monochloroethanol; 2-氯乙基醇; 2-氯乙醇

Database IDs

• CAS Number: 107-07-3
• EC Number: 203-459-7
• MDL Number: MFCD00002829
• Beilstein Number: 878139
• Merck Index: 143793
• PubChem SID: 162217751; 24862728; 24853767; 24851176
• PubChem CID: 34
• CHEBI ID: 28200
• CHEMBL: 191244
• Chemspider ID: 21106015
• Gmelin ID: 25389
• KEGG ID: C06753
• MeSH Name: Ethylene+Chlorohydrin
• Unique Ingredient Identifier: 753N66IHAN
• Wikipedia Title: 2-Chloroethanol

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: 6.9441943 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid; Liquid
• Melting Point: -62.60°C (210.55K); -63°C; -89 °C(lit.)
• Boiling Point: 126.85 - 130.85°C (400 - 404 K); 129 °C(lit.); 129°C
• Flash Point: 131 °F; 55 °C; 55°C(131°F)
• Auto Ignition Point: 425 °C; 797 °F
• Density: 1.201 g mL^-1; 1.201 g/mL at 25 °C(lit.); 1.202
• Refractive Index: 1.441; 1.4410; n20/D 1.441(lit.); n20/D 1.442
• Vapor Pressure: 5 mmHg ( 20 °C); 700 Pa (at 20 °C)
• Vapor Density: 2.78 (vs air)
• Partition Coefficient: -0.107
• Std enthalpy of combustion: -1.1914 MJ mol^-1

Safety Information

• RTECS: KK0875000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1135; UN1135
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-26/27/28; 26/27/28; r26/27/28
• Safety Statements: 1/2-7/9-28-45; 7/9-28-45; s1/2, s45
• TSCA Listed: 是
• EU Index: 603-028-00-7
• GHS Pictograms: GHS flame; GHS skull and crossbones; GHS02; GHS06
• GHS Signal Word: DANGER; Danger
• LD50: 67 mg kg^-1 (dermal, rabbit)
• Explode Limits: 16 %; 5–16%
• GHS Hazard statements: 226, 300, 310, 330; H226-H300-H310-H330; H300-H310-H330-H226
• GHS Precautionary statements: 260, 280, 284, 301+310, 302+350; P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A; P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1135 6.1/PG 1

Product Information

• Purity: ≥98.0% (GC); ≥99% (GC); ≥99.0%; ≥99.0% (GC); 99%
• Grade: PESTANAL®, analytical standard; puriss. p.a.; purum; SAJ special grade
• Impurities: ≤0.02% free acid (as HCl); ≤0.1% water; ≤0.1% water (Karl Fischer)
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Linear Formula: ClCH2CH2OH

DETAILS

Sigma Aldrich - 185744

Packaging
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - 36693

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• Hydroxyethylating agent in the synthesis of macrocyclic sulfides: Org. Synth. Coll., 8, 592 (1993).
• For use, in the presence of Li₂CO₃, for ketalization of di-2-pyridyl ketone, where conventional acid-catalyzed reaction with ethylene glycol gives poor results, see: Tetrahedron Lett., 1599 (1973).