propyl 4-chlorobenzoate

• ChemBase ID: 241968
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(c1ccc(cc1)Cl)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: BLEFFSGNRQPNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12178053
• PubChem SID: 164297878
• PubChem CID: 347840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4600978
• LogD (pH = 7.4): 3.4600978
• Log P: 3.4600978
• Molar Refractivity: 52.1607 cm^3
• Polarizability: 20.31266 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.882

Product Information

• Purity: 95%