2-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenol

• ChemBase ID: 290057
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: Oc1ccc(C#Cc2ccc(OC)cc2)cc1Cl
• Canonical SMILES: COc1ccc(cc1)C#Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H11ClO2/c1-18-13-7-4-11(5-8-13)2-3-12-6-9-15(17)14(16)10-12/h4-10,17H,1H3
• InChIKey: ALINFICHFTXGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenol
• IUPAC Traditional name: 2-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenol
• Synonyms: 2-Chloro-4-((4-methoxyphenyl)ethynyl)phenol

Database IDs

• CAS Number: 916502-26-6
• PubChem SID: 180675588
• PubChem CID: 66570701

CALCULATED PROPERTIES

• Acid pKa: 8.049131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2359066
• LogD (pH = 7.4): 4.1498866
• Log P: 4.2371235
• Molar Refractivity: 67.1435 cm^3
• Polarizability: 27.489532 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%