1-chloro-3-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271489
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: C(#C)COc1cc(Cl)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)Cl
• InChI: InChI=1S/C9H7ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2
• InChIKey: MWRDOGDGBQFLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-chloro-3-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-chloro-3-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD14631205
• PubChem SID: 164327399
• PubChem CID: 14223977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6477022
• LogD (pH = 7.4): 2.6477022
• Log P: 2.6477022
• Molar Refractivity: 44.9062 cm^3
• Polarizability: 17.296385 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.514

Product Information

• Purity: 95%