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33468-15-4 molecular structure
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1-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-4-octylbenzene

ChemBase ID: 138295
Molecular Formular: C24H31ClO
Molecular Mass: 370.95534
Monoisotopic Mass: 370.20634329
SMILES and InChIs

SMILES:
CCCCCCCCc1ccc(cc1)/C(=C/c1ccc(cc1)OCC)/Cl
Canonical SMILES:
CCCCCCCCc1ccc(cc1)/C(=C/c1ccc(cc1)OCC)/Cl
InChI:
InChI=1S/C24H31ClO/c1-3-5-6-7-8-9-10-20-11-15-22(16-12-20)24(25)19-21-13-17-23(18-14-21)26-4-2/h11-19H,3-10H2,1-2H3/b24-19-
InChIKey:
GSDUCZGRMDRJKE-CLCOLTQESA-N

Cite this record

CBID:138295 http://www.chembase.cn/molecule-138295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-4-octylbenzene
IUPAC Traditional name
1-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-4-octylbenzene
Synonyms
trans-4-Octyl-α-chloro-4′-ethoxystilbene
反式-4-辛基-α-氯-4′-乙氧基芪
CAS Number
33468-15-4
EC Number
251-536-9
MDL Number
MFCD00063287
PubChem SID
162232552
PubChem CID
6046884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
164070 external link Add to cart Please log in.
Data Source Data ID
PubChem 6046884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.291689  LogD (pH = 7.4) 8.291689 
Log P 8.291689  Molar Refractivity 114.689 cm3
Polarizability 44.39415 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
32 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
Linear Formula
CH3(CH2)7C6H4C(Cl)=CHC6H4OC2H5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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