Home > Compound List > Compound details
3598-66-1 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:81044 http://www.chembase.cn/molecule-81044.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3598-66-1
MDL Number
MFCD00052717
Beilstein Number
2091839
PubChem SID
162068163
PubChem CID
2776880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.251747 
LogD (pH = 7.4) 3.251747  Log P 3.251747 
Molar Refractivity 49.711 cm3 Polarizability 19.241335 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42-45°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle