2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 18320
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(cc(c(c(c1)C)O)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C10H11ClO2/c1-6-3-8(9(12)5-11)4-7(2)10(6)13/h3-4,13H,5H2,1-2H3
• InChIKey: FKCAOMADEYRKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethanone
• Synonyms: 2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)-1-ethanone

Database IDs

• CAS Number: 40943-25-7
• MDL Number: MFCD00232525
• PubChem SID: 160981627
• PubChem CID: 2764246

CALCULATED PROPERTIES

• Acid pKa: 8.4584675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7910397
• LogD (pH = 7.4): 2.7553487
• Log P: 2.7915146
• Molar Refractivity: 53.2773 cm^3
• Polarizability: 20.036171 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%