propan-2-yl 2-chloroacetate

• ChemBase ID: 295532
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CC(C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)OC(C)C
• InChI: InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
• InChIKey: VODRWDBLLGYRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloroacetate
• IUPAC Traditional name: isopropyl chloroacetate
• Synonyms: Chloroacetic acid isopropyl ester; Isopropyl chloroacetate; 氯乙酸异丙酯

Database IDs

• CAS Number: 105-48-6
• EC Number: 203-301-7
• MDL Number: MFCD00040410
• PubChem SID: 180681063
• PubChem CID: 7759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2332752
• LogD (pH = 7.4): 1.2332752
• Log P: 1.2332752
• Molar Refractivity: 31.3334 cm^3
• Polarizability: 12.614144 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150°C
• Density: 1.08
• Refractive Index: 1.4205

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2947
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-25-36/37/38
• Safety Statements: 1/2-26-37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99%