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2027-17-0 molecular structure
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2-(propan-2-yl)naphthalene

ChemBase ID: 295348
Molecular Formular: C13H14
Molecular Mass: 170.25026
Monoisotopic Mass: 170.10955045
SMILES and InChIs

SMILES:
CC(C)c1ccc2ccccc2c1
Canonical SMILES:
CC(c1ccc2c(c1)cccc2)C
InChI:
InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3
InChIKey:
TVYVQNHYIHAJTD-UHFFFAOYSA-N

Cite this record

CBID:295348 http://www.chembase.cn/molecule-295348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)naphthalene
IUPAC Traditional name
2-isopropylnaphthalene
Synonyms
2-Isopropylnaphthalene
2-异丙基萘
CAS Number
2027-17-0
EC Number
217-976-0
MDL Number
MFCD00014322
PubChem SID
180680879
PubChem CID
16238

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2077317  LogD (pH = 7.4) 4.2077317 
Log P 4.2077317  Molar Refractivity 56.699 cm3
Polarizability 23.50755 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
14°C expand Show data source
Boiling Point
268°C expand Show data source
Flash Point
122°C(252°F) expand Show data source
Density
0.975 expand Show data source
Refractive Index
1.5870 expand Show data source
RTECS
QJ8000000 expand Show data source
TSCA Listed
expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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