2,4-dichloro-1-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 41763
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: C(#C)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: C#CCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H6Cl2O/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5H2
• InChIKey: KEIKGHHJUQTGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(prop-2-yn-1-yloxy)benzene
• Synonyms: 2,4-Dichloro-1-(prop-2-ynyloxy)benzene; 2,4-Dichloro-1-(2-propynyloxy)benzene

Database IDs

• CAS Number: 17061-90-4
• MDL Number: MFCD02311548
• PubChem SID: 162046526
• PubChem CID: 176889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.251747
• LogD (pH = 7.4): 3.251747
• Log P: 3.251747
• Molar Refractivity: 49.711 cm^3
• Polarizability: 19.21595 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%