ethyl 2,3-dichloropropanoate

• ChemBase ID: 144649
• Molecular Formular: C5H8Cl2O2
• Molecular Mass: 171.02182
• Monoisotopic Mass: 169.99013486
• SMILES: CCOC(=O)C(CCl)Cl
• Canonical SMILES: CCOC(=O)C(CCl)Cl
• InChI: InChI=1S/C5H8Cl2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3
• InChIKey: RNZPQAZETZXKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dichloropropanoate
• IUPAC Traditional name: ethyl 2,3-dichloropropanoate
• Synonyms: 2,3-Dichloropropionic acid ethyl ester; Ethyl 2,3-dichloropropionate; 2,3-二氯丙酸乙酯

Database IDs

• CAS Number: 6628-21-3
• EC Number: 229-607-0
• MDL Number: MFCD00018932
• PubChem SID: 162238861; 24879477
• PubChem CID: 97946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6931462
• LogD (pH = 7.4): 1.6931462
• Log P: 1.6931462
• Molar Refractivity: 36.0032 cm^3
• Polarizability: 14.541393 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165 °C(lit.)
• Density: 1.241 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4480(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OCOCH(Cl)CH2Cl

DETAILS

Sigma Aldrich - 555568

Packaging
25 g in glass bottle