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645-49-8 molecular structure
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[(Z)-2-phenylethenyl]benzene

ChemBase ID: 125079
Molecular Formular: C14H12
Molecular Mass: 180.24508
Monoisotopic Mass: 180.09390038
SMILES and InChIs

SMILES:
c1(/C=C\c2ccccc2)ccccc1
Canonical SMILES:
c1ccc(cc1)/C=C\c1ccccc1
InChI:
InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-
InChIKey:
PJANXHGTPQOBST-QXMHVHEDSA-N

Cite this record

CBID:125079 http://www.chembase.cn/molecule-125079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(Z)-2-phenylethenyl]benzene
IUPAC Traditional name
cis-stilbene
Synonyms
cis-1,2-Diphenylethylene
Isostilbene
cis-Stilbene
cis-Stilbene
(Z)-Stilbene
(Z)-1,2-Diphenylethene
异芪
顺式-1,2-二苯乙烯
顺-均二苯乙烯
顺-1,2-二苯乙烯
CAS Number
645-49-8
EC Number
211-445-7
MDL Number
MFCD00004788
Beilstein Number
1616739
Merck Index
148817
PubChem SID
162219429
24899621
24888471
PubChem CID
5356785
CHEBI ID
36008
CHEMBL
393702
Chemspider ID
4512351
Wikipedia Title
(Z)-Stilbene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.313087  LogD (pH = 7.4) 4.313087 
Log P 4.313087  Molar Refractivity 61.5128 cm3
Polarizability 23.676533 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Practically insoluble in water expand Show data source
Apperance
Liquid expand Show data source
Melting Point
1-2°C expand Show data source
5-6 °C expand Show data source
Boiling Point
307°C expand Show data source
82–84 °C at 0.4 mmHg expand Show data source
82-84 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.011 g/mL at 25 °C(lit.) expand Show data source
1.04 expand Show data source
Refractive Index
1.6220 expand Show data source
n20/D 1.622 expand Show data source
n20/D 1.622(lit.) expand Show data source
RTECS
DA0513600 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36 expand Show data source
36/38 expand Show data source
R36 R38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
S26 S36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
P305+P351+P338 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
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ESR1(2099)rat ... Esr1(24890) expand Show data source
Purity
≥95.0% (GC) expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Linear Formula
C6H5CH=CHC6H5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S4808 external link
Packaging
1, 5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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