2,3-dichloropropan-1-ol

• ChemBase ID: 152092
• Molecular Formular: C3H6Cl2O
• Molecular Mass: 128.98514
• Monoisotopic Mass: 127.97957017
• SMILES: C(C(CCl)Cl)O
• Canonical SMILES: OCC(CCl)Cl
• InChI: InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2
• InChIKey: ZXCYIJGIGSDJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropropan-1-ol
• IUPAC Traditional name: 2,3-dichloropropanol
• Synonyms: Glycerol alpha,beta-dichlorohydrin; (RS)-2,3-Dichloro-1-propanol; α,β-Dichlorohydrin; β,γ-Dichlorohydrin; β-Dichlorohydrin; 2,3-Dichloro-1-propanol; 2,3-Dichloropropyl Alcohol; Glycerol α,β-Dichlorohydrin; Glycerol 1,2-Dichlorohydrin; 2,3-Dichloro-1-propanol; Glycerol-α,β-dichlorohydrin; 2,3-Dichloro-1-propanol; 2,3-二氯丙醇; 2,3-二氯-1-丙醇

Database IDs

• CAS Number: 616-23-9
• EC Number: 210-470-0
• MDL Number: MFCD00040446
• Beilstein Number: 1732060
• PubChem SID: 162246237; 24862342
• PubChem CID: 12018

CALCULATED PROPERTIES

• Acid pKa: 14.43011
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8701697
• LogD (pH = 7.4): 0.87016964
• Log P: 0.8701697
• Molar Refractivity: 26.6181 cm^3
• Polarizability: 10.686138 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182°C
• Flash Point: 93°C(199°F)
• Density: 1.360 g/mL at 20 °C(lit.); 1.361
• Refractive Index: 1.4850

Safety Information

• RTECS: UB1225000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20-24/25-41; 24/25-37/38-41-68
• Safety Statements: 20-26-27-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H335-H318-H341-H227; H301-H310-H318-H332
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 97+%
• Linear Formula: ClCH2CHClCH2OH

DETAILS

Sigma Aldrich - 36295

Packaging
5, 25 mL in glass bottle

Toronto Research Chemicals - D435775

An isomer of dichloropropanol; shows metabolite toxicity.

REFERENCES

• Omura, M., et al.: Bull. Environ. Contam. Toxicol., 55, 1 (1995)