1-chloro-2-ethynyl-4-methoxybenzene

• ChemBase ID: 243028
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: C(#C)c1c(ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)C#C)Cl
• InChI: InChI=1S/C9H7ClO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,2H3
• InChIKey: NUKFFXPYKZNSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-ethynyl-4-methoxybenzene
• IUPAC Traditional name: 1-chloro-2-ethynyl-4-methoxybenzene
• Synonyms: 1-chloro-2-ethynyl-4-methoxybenzene

Database IDs

• MDL Number: MFCD17281933
• PubChem SID: 164298938
• PubChem CID: 63034201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5704546
• LogD (pH = 7.4): 2.5704546
• Log P: 2.5704546
• Molar Refractivity: 42.4983 cm^3
• Polarizability: 17.290249 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%