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126829-31-0 molecular structure
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2-ethynyl-1,3-dimethoxybenzene

ChemBase ID: 88173
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
O(c1c(c(ccc1)OC)C#C)C
Canonical SMILES:
C#Cc1c(OC)cccc1OC
InChI:
InChI=1S/C10H10O2/c1-4-8-9(11-2)6-5-7-10(8)12-3/h1,5-7H,2-3H3
InChIKey:
SDMBIXSWLMFUFH-UHFFFAOYSA-N

Cite this record

CBID:88173 http://www.chembase.cn/molecule-88173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-1,3-dimethoxybenzene
IUPAC Traditional name
2-ethynyl-1,3-dimethoxybenzene
Synonyms
1,3-Dimethoxy-2-ethynylbenzene
2,6-Dimethoxyphenylacetylene
CAS Number
126829-31-0
PubChem SID
162075197
PubChem CID
14744343

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 14744343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8087386  LogD (pH = 7.4) 1.8087386 
Log P 1.8087386  Molar Refractivity 44.1567 cm3
Polarizability 17.940315 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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