ethyl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 84623
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: O=C(C(CCl)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(CCl)(C)C
• InChI: InChI=1S/C7H13ClO2/c1-4-10-6(9)7(2,3)5-8/h4-5H2,1-3H3
• InChIKey: NEVHNBRNUWSFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: ethyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: Ethyl 3-chloro-2,2-dimethylpropanoate; 3-Chloro-2,2-dimethyl-propionic acid ethyl ester

Database IDs

• CAS Number: 106315-37-1
• MDL Number: MFCD00220052
• PubChem SID: 162071739
• PubChem CID: 287572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1527135
• LogD (pH = 7.4): 2.1527135
• Log P: 2.1527135
• Molar Refractivity: 40.6895 cm^3
• Polarizability: 16.255318 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38-40°C/0.1mm

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%