3-chloro(2H5)propane-1,2-diol

• ChemBase ID: 135336
• Molecular Formular: C3H7ClO2
• Molecular Mass: 110.53948
• Monoisotopic Mass: 110.01345714
• SMILES: C(C(CCl)O)O
• Canonical SMILES: OCC(CCl)O
• InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChIKey: SSZWWUDQMAHNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro(^2H₅)propane-1,2-diol
• IUPAC Traditional name: 3-chloro(^2H₅)propane-1,2-diol
• Synonyms: 3-Chloro-1,2-propanediol-1,1,2,3,3-d5; 3-MCPD-d5; (±)-3-Chloro-1,2-propane-1,1,2,3,3-d5-diol; RS)-3-Chloro-1,2-propanediol-d5; (RS)-α-Chlorohydrin-d5; (+/-)-2,3-Dihydroxy-chloropropane-d5; (+/-)-3-Chloro-1,2-propanediol-d5; 1,2-Dihydroxy-3-chloro-propane-d5; 1-Chloro-1-deoxyglycerol-d5; 3-Chloro-1,2-propylene Glycol-d5; U 5897-d5; dl-α-Chlorohydrin-d5; 3-Chloro-1,2-propanediol-d5; (±)-3-氯-1,2-丙烷-1,1,2,3,3-d5-二醇; 3-氯-1,2-丙二醇-1,1,2,3,3-d5

Database IDs

• CAS Number: 342611-01-2
• MDL Number: MFCD01317355
• PubChem SID: 162229610
• PubChem CID: 71309225

CALCULATED PROPERTIES

• Acid pKa: 13.571293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48442218
• LogD (pH = 7.4): -0.48442245
• Log P: -0.48442218
• Molar Refractivity: 23.5671 cm^3
• Polarizability: 9.454534 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Clear Colorless Oil
• Boiling Point: 216-219 °C
• Density: 1.381 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Toxic (T)
• UN Number: 2689
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 60-21-23/25-41
• Safety Statements: 53-26-36-39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H318-H331-H360
• GHS Precautionary statements: P201-P261-P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2689 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 115.47 by atom % calculation
• Linear Formula: ClCD2CD(OH)CD2OH
• Empirical Formula (Hill Notation): C3D5H2ClO2

DETAILS

Sigma Aldrich - 614661

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 - C379712

3-Chloro-1,2-propanediol-d5 is a labelled metabolite of Dichloropropanols.

REFERENCES

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)
• Johnson, J., et al.: Anal. Chem., 62, 2162 (1980)