butyl 4-chlorobenzoate

• ChemBase ID: 241963
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1ccc(cc1)Cl)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3
• InChIKey: PBPVJPWUWLGOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-chlorobenzoate
• IUPAC Traditional name: butyl 4-chlorobenzoate
• Synonyms: butyl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD22565959
• PubChem SID: 164297873
• PubChem CID: 347849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9046664
• LogD (pH = 7.4): 3.9046664
• Log P: 3.9046664
• Molar Refractivity: 56.7617 cm^3
• Polarizability: 22.148659 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.411

Product Information

• Purity: 95%