phenyl 4-chlorobutanoate

• ChemBase ID: 111000
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: ClCCCC(=O)Oc1ccccc1
• Canonical SMILES: ClCCCC(=O)Oc1ccccc1
• InChI: InChI=1S/C10H11ClO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: PGNJLBWZQUKEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 4-chlorobutanoate
• IUPAC Traditional name: phenyl 4-chlorobutanoate
• Synonyms: PHENYL 4-CHLOROBUTYRATE

Database IDs

• CAS Number: 54839-22-4
• PubChem SID: 162096208
• PubChem CID: 98755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6435246
• LogD (pH = 7.4): 2.6435246
• Log P: 2.6435246
• Molar Refractivity: 51.398 cm^3
• Polarizability: 20.268082 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true