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622-97-9 molecular structure
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1-ethenyl-4-methylbenzene

ChemBase ID: 110132
Molecular Formular: C9H10
Molecular Mass: 118.1757
Monoisotopic Mass: 118.07825032
SMILES and InChIs

SMILES:
Cc1ccc(C=C)cc1
Canonical SMILES:
C=Cc1ccc(cc1)C
InChI:
InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
InChIKey:
JLBJTVDPSNHSKJ-UHFFFAOYSA-N

Cite this record

CBID:110132 http://www.chembase.cn/molecule-110132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-4-methylbenzene
IUPAC Traditional name
P-methylstyrene
Synonyms
4-Vinyltoluene
4-Methylstyrene
p-METHYLSTYRENE
1-methyl-4-vinylbenzene
4-乙烯基甲苯
4-甲基苯乙烯
对甲基苯乙烯
CAS Number
622-97-9
25013-15-4
EC Number
246-562-2
210-762-8
MDL Number
MFCD00008621
Beilstein Number
1209317
PubChem SID
24897220
162095568
24885895
PubChem CID
12161

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2233694  LogD (pH = 7.4) 3.2233694 
Log P 3.2233694  Molar Refractivity 40.7855 cm3
Polarizability 15.710435 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
-34°C expand Show data source
58 - 60°C expand Show data source
-77°C expand Show data source
Boiling Point
170°C expand Show data source
170-175 °C(lit.) expand Show data source
171-175°C expand Show data source
Flash Point
114.8 °F expand Show data source
45°C(113°F) expand Show data source
46 °C expand Show data source
Auto Ignition Point
959 °F expand Show data source
Density
0.895 g/mL at 20 °C expand Show data source
0.896 expand Show data source
0.897 g/mL at 25 °C(lit.) expand Show data source
0.898 g/ml expand Show data source
Refractive Index
1.5430 expand Show data source
n20/D 1.542 expand Show data source
n20/D 1.542(lit.) expand Show data source
Vapor Pressure
<1 mmHg ( 20 °C) expand Show data source
Hydrophobicity(logP)
3.365 expand Show data source
RTECS
WL5076000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2618 expand Show data source
UN2618 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38-65 expand Show data source
R:10 expand Show data source
Safety Statements
23-26-36/37-62 expand Show data source
26-36-62 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
5.3 % expand Show data source
GHS Hazard statements
H226-H304-H315-H319-H335 expand Show data source
H304-H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P301 + P310-P305 + P351 + P338-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2618 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% expand Show data source
95% expand Show data source
96% expand Show data source
98+%, stab. with 0.1% 3,5-di-tert-butylcatechol expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~0.005% 4-tert-butylcatechol as inhibitor expand Show data source
3,5-di-tert-butylcatechol as inhibitor expand Show data source
Linear Formula
CH3C6H4CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213871 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M80806 external link
Packaging
10, 100, 500 mL in glass bottle
Sigma Aldrich - 69200 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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