3-chloropropane-1,2-diol

• ChemBase ID: 106996
• Molecular Formular: C3H7ClO2
• Molecular Mass: 110.53948
• Monoisotopic Mass: 110.01345714
• SMILES: OCC(O)CCl
• 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-chloropropane-1,2-diol
• IUPAC Traditional name: α chlorohydrin
• Synonyms: α-CHLOROHYDRIN; α-Chlorohydrin; glycerol α-monochlorohydrin; chlorodeoxyglycerol; 3-MCPD; 3-chloropropane-1,2-diol; alpha-Chlorohydrin; alpha-Glycerol chlorohydrin; (RS)-3-Chloro-1,2-propanediol; (RS)-α-Chlorohydrin; (+/-)-2,3-Dihydroxy-chloropropane; (+/-)-3-Chloro-1,2-propanediol; 1,2-Dihydroxy-3-chloropropane; 1-Chloro-1-deoxyglycerol; 3-Chloro-1,2-propylene Glycol; U 5897; dl-α-Chlorohydrin; 3-Chloro-1,2-propanediol; α-Monochlorohydrin; 3-MCPD; α-Glycerol chlorohydrin; (±)-3-Chloro-1,2-propanediol; (+/-)3-氯-1,2-丙二醇; α-氯丙二醇; α-氯甘油; (±)-3-氯-1,2-丙二醇

Database IDs

• CAS Number: 96-24-2
• EC Number: 202-492-4
• MDL Number: MFCD00004712
• Beilstein Number: 635684
• Merck Index: 142145
• PubChem SID: 162094537; 24846761; 24892264
• PubChem CID: 7290
• CHEBI ID: 18721
• Chemspider ID: 7018
• KEGG ID: C18676
• Wikipedia Title: 3-MCPD

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: 9.458508 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water
• Apperance: Clear Colorless Oil; Viscous, colorless liquid
• Melting Point: -40°C; -40°C
• Boiling Point: 213 °C(lit.); 213°C; 213°C
• Flash Point: 113 °C; 137°C(278°F); 235 °F; 235.4 °F
• Density: 1.32 g·cm^-3; 1.322; 1.322 g/mL at 25 °C(lit.); 1.326 g/ml
• Refractive Index: 1.4800; n20/D 1.480(lit.)
• Vapor Pressure: 0.04 mmHg ( 25 °C)

Safety Information

• Storage Condition: Refrigerator
• RTECS: TY4025000
• European Hazard Symbols: Toxic (T)
• UN Number: 2689; UN2689
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 60-20/21-25-37/38-41; 60-21.1-23/25.1-41; 60-21-23/25-41; R:25-36; R26/27/28, R36/37/38
• Safety Statements: 53-26-36-39-45; 53-9-23-26-36/37/39-45-60; S:26-28-29-36/37/39-45; S24, S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H318-H331-H360; H300-H331-H312-H315-H335-H360-H318
• GHS Precautionary statements: P201-P261-P264-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-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 2689 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: ClCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 107271

Packaging
25, 500 mL in glass bottle

Toronto Research Chemicals - C379710

A metabolite of Dichloropropanols.

REFERENCES

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