1,3-dichloro-2-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 81044
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: O(c1c(cccc1Cl)Cl)CC#C
• Canonical SMILES: C#CCOc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H6Cl2O/c1-2-6-12-9-7(10)4-3-5-8(9)11/h1,3-5H,6H2
• InChIKey: HCGOBPUSIBTNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(prop-2-yn-1-yloxy)benzene
• Synonyms: 3-(2,6-Dichlorophenoxy)-1-propyne; 1,3-dichloro-2-(prop-2-ynyloxy)benzene; 3-(2,6-二氯苯氧基)-1-丙炔

Database IDs

• CAS Number: 3598-66-1
• MDL Number: MFCD00052717
• Beilstein Number: 2091839
• PubChem SID: 162068163
• PubChem CID: 2776880

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 19.241335 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%