1,3-dichloropropan-2-ol

• ChemBase ID: 90756
• Molecular Formular: C3H6Cl2O
• Molecular Mass: 128.98514
• Monoisotopic Mass: 127.97957017
• SMILES: OC(CCl)CCl
• 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: 1,3-dichloropropan-2-ol
• IUPAC Traditional name: 1,3-dichloro-2-propanol
• Synonyms: 1,3-Dichloro-2-hydroxypropane; 1,3-Dichloropropan-2-ol; α,α'-DICHLOROHYDRIN; Glycerol-α,γ-dichlorohydrin; 1,3-Dichloro-2-propanol; 1,3-Dichlorohydrin; 1,3-Dichloroisopropanol; 1,3-Dichloroisopropyl Alcohol; 2-Chloro-1-(chloromethyl)ethanol; Bis(chloromethyl)methanol; Glycerol 1,3-Dichlorohydrin; Glycerol NSC 70982; Propylene Dichlorohydrin; 1,3-DCP; 1,3-Dichloro-2-propanol; Glycerol-alpha,gamma-dichlorohydrin; 二氯甘油; 1,3-二氯丙醇; 1,3-二氯丙-2-醇

Database IDs

• CAS Number: 96-23-1; 6323-82-6
• EC Number: 202-491-9
• MDL Number: MFCD00000951
• Beilstein Number: 1732063
• Merck Index: 143074
• PubChem SID: 24851118; 162077487; 24862332
• PubChem CID: 7289

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: 10.68526 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4 °C(lit.); -4°C; -4°C
• Boiling Point: 174.3 °C(lit.); 174-176°C; 174-176°C
• Flash Point: 186.8 °F; 85°C(185°F); 86 °C; 86°C
• Density: 1.351; 1.351 g/mL at 25 °C(lit.); 1.363 g/mL at 20 °C; 1.366
• Refractive Index: 1.4830; n20/D 1.483(lit.); n20/D 1.484
• Hydrophobicity(logP): 0.2

Safety Information

• Storage Warning: Toxic/Harmful/Carcinogenic/Store under Argon
• RTECS: UB1400000
• European Hazard Symbols: Toxic (T)
• UN Number: 2750; UN2750
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-21-25; R:21-25-45
• Safety Statements: 53-45; S:45-53
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H350-H227; H301-H312-H350
• GHS Precautionary statements: P201-P280-P301 + P310-P308 + P313; P210-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2750 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 95%; 98%; 98+%
• Grade: puriss.; purum
• Linear Formula: (ClCH2)2CHOH

DETAILS

MP Biomedicals - 05212112

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184489

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - D435800

A 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)