1-(3-chloro-4-hydroxyphenyl)propan-1-one

• ChemBase ID: 79913
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1cc(c(cc1)O)Cl)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C9H9ClO2/c1-2-8(11)6-3-4-9(12)7(10)5-6/h3-5,12H,2H2,1H3
• InChIKey: SRTOCDALRUBACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3-chloro-4-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00218581
• PubChem SID: 162044676
• PubChem CID: 2775600

CALCULATED PROPERTIES

• Acid pKa: 6.2704277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4644237
• LogD (pH = 7.4): 1.4146049
• Log P: 2.5319085
• Molar Refractivity: 47.8734 cm^3
• Polarizability: 18.415771 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true