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622-98-0 molecular structure
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1-chloro-4-ethylbenzene

ChemBase ID: 8022
Molecular Formular: C8H9Cl
Molecular Mass: 140.61006
Monoisotopic Mass: 140.03927797
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC)Cl
Canonical SMILES:
CCc1ccc(cc1)Cl
InChI:
InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
InChIKey:
GPOFSFLJOIAMSA-UHFFFAOYSA-N

Cite this record

CBID:8022 http://www.chembase.cn/molecule-8022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-ethylbenzene
IUPAC Traditional name
benzene, 1-chloro-4-ethyl-
Synonyms
p-Ethylchlorobenzene
4-Chloro(ethylbenzene)
1-Chloro-4-ethylbenzene
1-氯-4-乙基苯
1-氯-4-乙苯
CAS Number
622-98-0
EC Number
210-763-3
MDL Number
MFCD00040855
Beilstein Number
1099335
PubChem SID
160971329
PubChem CID
69330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5352805  LogD (pH = 7.4) 3.5352805 
Log P 3.5352805  Molar Refractivity 40.505 cm3
Polarizability 15.792781 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)
Boiling Point
184-185°C expand Show data source
184-185°C expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
62°C(144°F) expand Show data source
Density
1.030 expand Show data source
1.045 g/mL at 25 °C expand Show data source
Refractive Index
1.5175 expand Show data source
n20/D 1.518 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
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
Risk Statements
22-51/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H319 expand Show data source
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
P305 + P351 + P338 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 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H9Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683744 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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