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877-44-1 molecular structure
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1,2,4-triethylbenzene

ChemBase ID: 137359
Molecular Formular: C12H18
Molecular Mass: 162.27132
Monoisotopic Mass: 162.14085058
SMILES and InChIs

SMILES:
CCc1ccc(c(c1)CC)CC
Canonical SMILES:
CCc1ccc(c(c1)CC)CC
InChI:
InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h7-9H,4-6H2,1-3H3
InChIKey:
WNLWIOJSURYFIB-UHFFFAOYSA-N

Cite this record

CBID:137359 http://www.chembase.cn/molecule-137359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-triethylbenzene
IUPAC Traditional name
benzene, 1,2,4-triethyl-
Synonyms
1,2,4-Triethylbenzene
1,2,4-三乙基苯
CAS Number
877-44-1
EC Number
212-892-0
MDL Number
MFCD00042889
Beilstein Number
2040427
PubChem SID
24862025
24889358
162231622
PubChem CID
13415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.847216  LogD (pH = 7.4) 4.847216 
Log P 4.847216  Molar Refractivity 54.9846 cm3
Polarizability 21.22788 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
-78 °C(lit.) expand Show data source
Boiling Point
220-222 °C(lit.) expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
Density
0.872 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.501(lit.) expand Show data source
n20/D 1.502 expand Show data source
UN Number
3082 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
9 expand Show data source
Packing Group
3 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H3(C2H5)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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