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141-93-5 molecular structure
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1,3-diethylbenzene

ChemBase ID: 108335
Molecular Formular: C10H14
Molecular Mass: 134.21816
Monoisotopic Mass: 134.10955045
SMILES and InChIs

SMILES:
CCc1cc(CC)ccc1
Canonical SMILES:
CCc1cccc(c1)CC
InChI:
InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3
InChIKey:
AFZZYIJIWUTJFO-UHFFFAOYSA-N

Cite this record

CBID:108335 http://www.chembase.cn/molecule-108335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethylbenzene
IUPAC Traditional name
M-diethylbenzene
Synonyms
1,3-Diethylbenzene
m-DIETHYLBENZENE
1,3-二乙基苯
CAS Number
141-93-5
EC Number
205-511-4
MDL Number
MFCD00009260
Beilstein Number
1903394
PubChem SID
162094133
24890191
PubChem CID
8864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.889226  LogD (pH = 7.4) 3.889226 
Log P 3.889226  Molar Refractivity 45.3424 cm3
Polarizability 17.618586 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)
Apperance
Liquid expand Show data source
Melting Point
-84°C expand Show data source
Boiling Point
180°C expand Show data source
182°C expand Show data source
Flash Point
123.8 °F expand Show data source
51 °C expand Show data source
55°C(131°F) expand Show data source
Density
0.86 expand Show data source
0.864 g/ml expand Show data source
0.864 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4960 expand Show data source
n20/D 1.496 expand Show data source
RTECS
CZ5620000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2049 expand Show data source
UN2049 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
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
R:10 expand Show data source
Safety Statements
16-26-36 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
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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 2049 3/PG 3 expand Show data source
Purity
≥99.0% (GC) expand Show data source
97+% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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