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2039-89-6 molecular structure
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2-ethenyl-1,4-dimethylbenzene

ChemBase ID: 90048
Molecular Formular: C10H12
Molecular Mass: 132.20228
Monoisotopic Mass: 132.09390038
SMILES and InChIs

SMILES:
C=Cc1c(ccc(c1)C)C
Canonical SMILES:
C=Cc1cc(C)ccc1C
InChI:
InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3
InChIKey:
DBWWINQJTZYDFK-UHFFFAOYSA-N

Cite this record

CBID:90048 http://www.chembase.cn/molecule-90048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethenyl-1,4-dimethylbenzene
IUPAC Traditional name
styrene, 2,5-dimethyl-
Synonyms
2,5-Dimethylstyrene
2,5-Dimethylstyrene 97%
2,5-二甲基苯乙烯
CAS Number
2039-89-6
EC Number
218-028-9
MDL Number
MFCD00008614
Beilstein Number
2203656
PubChem SID
162076903
24862020
PubChem CID
16265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7367907  LogD (pH = 7.4) 3.7367907 
Log P 3.7367907  Molar Refractivity 45.8267 cm3
Polarizability 17.47213 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
-35 °C(lit.) expand Show data source
-35°C expand Show data source
-35°C expand Show data source
Boiling Point
71-72 °C/10 mmHg(lit.) expand Show data source
71-72°C/10mm expand Show data source
83-84°C/24mm expand Show data source
Flash Point
147.2 °F expand Show data source
63°C(145°F) expand Show data source
64 °C expand Show data source
Density
0.904 expand Show data source
0.904 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5390 expand Show data source
n20/D 1.539(lit.) expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
RTECS
WL4460000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97%, stab. with 4-tert-butylcatechol expand Show data source
98% expand Show data source
Contains
500 ppm tert-Butylcatechol as stabilizer expand Show data source
Linear Formula
(CH3)2C6H3CH=CH2 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR5826 external link
Stabilised with 4-tert-Butylcatechol
Sigma Aldrich - 361135 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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