propan-2-yl 4-chlorobenzoate

• ChemBase ID: 241971
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(OC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C10H11ClO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,1-2H3
• InChIKey: VOLPFZRDHTWKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chlorobenzoate
• IUPAC Traditional name: isopropyl 4-chlorobenzoate
• Synonyms: propan-2-yl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD21101234
• PubChem SID: 164297881
• PubChem CID: 523824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3541505
• LogD (pH = 7.4): 3.3541505
• Log P: 3.3541505
• Molar Refractivity: 52.0555 cm^3
• Polarizability: 20.312641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%