tert-butyl 2-(4-chlorophenyl)acetate

• ChemBase ID: 19150
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(=O)(Cc1ccc(cc1)Cl)OC(C)(C)C
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)OC(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
• InChIKey: CVXMKJURRKNXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-chlorophenyl)acetate
• IUPAC Traditional name: tert-butyl 2-(4-chlorophenyl)acetate
• Synonyms: 4-(Chlorophenyl)acetic acid tert-butyl ester

Database IDs

• MDL Number: MFCD08687454
• PubChem SID: 160982457
• PubChem CID: 13380183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4148924
• LogD (pH = 7.4): 3.4148924
• Log P: 3.4148924
• Molar Refractivity: 60.7451 cm^3
• Polarizability: 24.004332 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%