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1127-76-0 molecular structure
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1-ethylnaphthalene

ChemBase ID: 104990
Molecular Formular: C12H12
Molecular Mass: 156.22368
Monoisotopic Mass: 156.09390038
SMILES and InChIs

SMILES:
CCc1cccc2ccccc12
Canonical SMILES:
CCc1cccc2c1cccc2
InChI:
InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3
InChIKey:
ZMXIYERNXPIYFR-UHFFFAOYSA-N

Cite this record

CBID:104990 http://www.chembase.cn/molecule-104990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethylnaphthalene
IUPAC Traditional name
1-ethylnaphthalene
Synonyms
1-Ethylnaphthalene
1-ETHYLNAPHTHALENE
1-乙基萘
CAS Number
1127-76-0
EC Number
214-432-4
MDL Number
MFCD00004049
Beilstein Number
1854417
PubChem SID
162093305
24845747
24855080
PubChem CID
14315

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9207127  LogD (pH = 7.4) 3.9207127 
Log P 3.9207127  Molar Refractivity 52.1504 cm3
Polarizability 21.667427 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
-15°C expand Show data source
-15--14 °C(lit.) expand Show data source
Boiling Point
258-260 °C(lit.) expand Show data source
258-260°C expand Show data source
Flash Point
111 °C expand Show data source
111°C(232°F) expand Show data source
231.8 °F expand Show data source
Density
1.008 expand Show data source
1.008 g/mL at 25 °C(lit.) expand Show data source
1.01 g/cm3 expand Show data source
Refractive Index
n20/D 1.606(lit.) expand Show data source
n20/D 1.607 expand Show data source
Fluorescence
λex 260 nm; λem 337 nm in DMSO expand Show data source
RTECS
QJ6950000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C10H7C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158003 external link
1 ml = approx. 1.01 g
Sigma Aldrich - 250902 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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