ethyl 2-chloropropanoate

• ChemBase ID: 145138
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CCOC(=O)C(C)Cl
• Canonical SMILES: CCOC(=O)C(Cl)C
• InChI: InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
• InChIKey: JEAVBVKAYUCPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloropropanoate
• IUPAC Traditional name: ethyl α-chloropropionate
• Synonyms: 2-Chloropropionic acid ethyl ester; Ethyl 2-chloropropionate; 2-氯丙酸乙酯

Database IDs

• CAS Number: 535-13-7
• EC Number: 208-610-0
• MDL Number: MFCD00000864
• Beilstein Number: 773906
• Merck Index: 143785
• PubChem SID: 24851547; 162239348
• PubChem CID: 10807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3854643
• LogD (pH = 7.4): 1.3854643
• Log P: 1.3854643
• Molar Refractivity: 31.4085 cm^3
• Polarizability: 12.615041 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-149 °C(lit.); 146-149°C
• Flash Point: 107.6 °F; 38°C(100°F); 42 °C
• Density: 1.072; 1.072 g/mL at 25 °C(lit.)
• Refractive Index: 1.4170; n20/D 1.417(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2935; UN2935
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 2935 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3CHClCOOC2H5

DETAILS

Sigma Aldrich - 192414

Packaging
1 L in glass bottle
25, 500 mL in glass bottle