dichloro(2H5)propan-2-ol

• ChemBase ID: 136026
• Molecular Formular: C3H6Cl2O
• Molecular Mass: 128.98514
• Monoisotopic Mass: 127.97957017
• SMILES: C(C(CCl)O)Cl
• Canonical SMILES: ClCC(CCl)O
• InChI: InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: DEWLEGDTCGBNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₅)propan-2-ol
• IUPAC Traditional name: dichloro(^2H₅)propan-2-ol
• Synonyms: 1,3-Dichloro-2-propanol-d5; 1,3-Dichloroisopropyl-d5 alcohol; 1,3-Dichloro-2-hydroxypropane-d5; 1,3-Dichlorohydrin-d5; 1,3-Dichloroisopropanol-d5; 1,3-Dichloroisopropyl Alcohol-d5; 2-Chloro-1-(chloromethyl)ethanol-d5; Bis(chloromethyl)methanol-d5; Glycerol 1,3-Dichlorohydrin-d5; NSC 70982; Propylene Dichlorohydrin; 1,3-Dichloro-2-propanol-d5; 1,3-二氯-2-丙醇-d5; 1,3-二氯异丙醇-d5

Database IDs

• CAS Number: 1173020-20-6
• MDL Number: MFCD03428107
• PubChem SID: 162230297
• PubChem CID: 57369126

CALCULATED PROPERTIES

• Acid pKa: 13.584863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8701697
• LogD (pH = 7.4): 0.8701694
• Log P: 0.8701697
• Molar Refractivity: 26.6181 cm^3
• Polarizability: 10.677344 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Clear Colorless Oil
• Melting Point: -4 °C(lit.)
• Boiling Point: 174.3 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.417 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Toxic (T)
• UN Number: 2750
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-21-25
• Safety Statements: 53-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H350
• GHS Precautionary statements: P201-P280-P301 + P310-P308 + P313
• RID/ADR: UN 2750 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 133.92 by atom % calculation
• Linear Formula: (ClD2C)2CDOH

DETAILS

Sigma Aldrich - 614807

Packaging
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.

Toronto Research Chemicals - D435802

A labelled chloropropanol which shows toxic effects.

REFERENCES

• Andersen, H., et al.: Toxicology, 136, 67 (1999)
• Fry, J., et al.: Food Chem. Toxicol., 37, 351 (1999)
• Garle, M., et al.: Xenobiotica, 29, 533 (1999)