3-chlorophenyl butanoate

• ChemBase ID: 812456
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(CCC)Oc1cc(ccc1)Cl
• Canonical SMILES: CCCC(=O)Oc1cccc(c1)Cl
• InChI: InChI=1S/C10H11ClO2/c1-2-4-10(12)13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3
• InChIKey: HZARZHYUFQHLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorophenyl butanoate
• IUPAC Traditional name: 3-chlorophenyl butanoate
• Synonyms: ETHYL 3-CHLOROPHENYLOXY ACETATE

Database IDs

• CAS Number: 52094-98-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.329656
• LogD (pH = 7.4): 3.329656
• Log P: 3.329656
• Molar Refractivity: 51.2231 cm^3
• Polarizability: 20.316574 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%