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23152-99-0 molecular structure
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1-ethynyl-4-(propan-2-yl)benzene

ChemBase ID: 118913
Molecular Formular: C11H12
Molecular Mass: 144.21298
Monoisotopic Mass: 144.09390038
SMILES and InChIs

SMILES:
C(#C)c1ccc(cc1)C(C)C
Canonical SMILES:
C#Cc1ccc(cc1)C(C)C
InChI:
InChI=1S/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H3
InChIKey:
CODCGGILXPHCLE-UHFFFAOYSA-N

Cite this record

CBID:118913 http://www.chembase.cn/molecule-118913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynyl-4-(propan-2-yl)benzene
IUPAC Traditional name
1-ethynyl-4-isopropylbenzene
Synonyms
1-ethynyl-4-isopropylbenzene
4'-Isopropylphenylacetylene
1-Ethynyl-4-isopropyl-benzene
CAS Number
23152-99-0
MDL Number
MFCD03839988
PubChem SID
162102835
PubChem CID
637501

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3690903  LogD (pH = 7.4) 3.3690903 
Log P 3.3690903  Molar Refractivity 45.4211 cm3
Polarizability 18.423567 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
4.0397 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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