tert-butyl (2E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 180344
• Molecular Formular: C13H15ClO3
• Molecular Mass: 254.7094
• Monoisotopic Mass: 254.07097202
• SMILES: C(=O)(/C=C/c1c(ccc(c1)Cl)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)/C=C/c1cc(Cl)ccc1O
• InChI: InChI=1S/C13H15ClO3/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h4-8,15H,1-3H3/b7-4+
• InChIKey: LVJVXPWBQWVZDX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: tert-butyl (2E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enoate
• Synonyms: (E)-tert-butyl 3-(5-chloro-2-hydroxyphenyl)acrylate

Database IDs

• CAS Number: 1261024-69-4
• PubChem SID: 164236254
• PubChem CID: 66545379

CALCULATED PROPERTIES

• Acid pKa: 8.6785555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8694668
• LogD (pH = 7.4): 3.8476107
• Log P: 3.8697526
• Molar Refractivity: 68.4203 cm^3
• Polarizability: 26.291475 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true