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25321-09-9 molecular structure
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1,2-bis(propan-2-yl)benzene

ChemBase ID: 291821
Molecular Formular: C12H18
Molecular Mass: 162.27132
Monoisotopic Mass: 162.14085058
SMILES and InChIs

SMILES:
CC(C)c1c(cccc1)C(C)C
Canonical SMILES:
CC(c1ccccc1C(C)C)C
InChI:
InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3
InChIKey:
OKIRBHVFJGXOIS-UHFFFAOYSA-N

Cite this record

CBID:291821 http://www.chembase.cn/molecule-291821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-bis(propan-2-yl)benzene
IUPAC Traditional name
1,2-diisopropylbenzene
Synonyms
1,2-Diisopropylbenzene
CAS Number
25321-09-9
MDL Number
MFCD00054263
PubChem SID
180677352
PubChem CID
11345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD234498 Please log in.
Data Source Data ID
PubChem 11345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.463264  LogD (pH = 7.4) 4.463264 
Log P 4.463264  Molar Refractivity 54.4396 cm3
Polarizability 21.310192 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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