ethyl 2-chloro-2-phenylacetate

• ChemBase ID: 151633
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: CCOC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChIKey: XXRLJXZVZZXDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-phenylacetate
• IUPAC Traditional name: ethyl 2-chloro-2-phenylacetate
• Synonyms: 1-Chloro-1-phenylacetic acid ethyl ester; Ethyl α-chlorophenylacetate; Ethyl 2-chloro-2-phenylacetate; ethyl chloro(phenyl)acetate; 1-氯-1-苯乙酸乙酯; α-氯代苯乙酸乙酯

Database IDs

• CAS Number: 4773-33-5
• EC Number: 225-315-2
• MDL Number: MFCD00013675
• PubChem SID: 24880263; 162245784
• PubChem CID: 97752

CALCULATED PROPERTIES

• Acid pKa: 19.78279
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7531295
• LogD (pH = 7.4): 2.7531295
• Log P: 2.7531295
• Molar Refractivity: 51.2725 cm^3
• Polarizability: 20.289478 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-72 °C/0.3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.157 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.515(lit.)
• Hydrophobicity(logP): 2.662

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: 26-37/39-45
• 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: 95%; 95+%; 97%
• Linear Formula: C6H5CHClCO2C2H5

DETAILS

Sigma Aldrich - 565903

Packaging
5 g in glass bottle