2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

• ChemBase ID: 71040
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(C(=O)C(Cl)C)cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)C(Cl)C
• InChI: InChI=1S/C10H11ClO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,12H,1-2H3
• InChIKey: RSGCVNHRLABSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• Synonyms: 2-Chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Database IDs

• CAS Number: 68505-86-2
• MDL Number: MFCD22373656
• PubChem SID: 162036746
• PubChem CID: 66545132

CALCULATED PROPERTIES

• Acid pKa: 8.2085905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1749225
• LogD (pH = 7.4): 2.1135437
• Log P: 2.1757648
• Molar Refractivity: 54.152 cm^3
• Polarizability: 20.899023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78 °C; 77-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%