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645-49-8 molecular structure
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(2-phenylethenyl)benzene

ChemBase ID: 104637
Molecular Formular: C14H12
Molecular Mass: 180.24508
Monoisotopic Mass: 180.09390038
SMILES and InChIs

SMILES:
c1ccc(cc1)/C=C/c1ccccc1
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
InChIKey:
PJANXHGTPQOBST-UHFFFAOYSA-N

Cite this record

CBID:104637 http://www.chembase.cn/molecule-104637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-phenylethenyl)benzene
[(E)-2-phenylethenyl]benzene
IUPAC Traditional name
stilbene
trans-stilbene
Synonyms
(2-phenylethenyl)benzene
trans-Stilbene
trans-1,2-Diphenylethylene
trans-STILBENE
Isostilbene
cis-STILBENE
trans-1,2-Diphenylethylene
(E)-Stilbene
trans-Stilbene
(E)-Stilbene
反-1,2-二苯乙烯
反-1,2-二苯乙烯
反式-1,2-二苯乙烯
CAS Number
645-49-8
103-30-0
EC Number
211-445-7
203-098-5
MDL Number
MFCD00064300
MFCD00004788
Beilstein Number
1616740
Merck Index
148817
PubChem SID
24848441
24888472
162091759
PubChem CID
638088
CHEBI ID
36007
CHEMBL
113028
Chemspider ID
553649
Wikipedia Title
(E)-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
Solid expand Show data source
Melting Point
122-125 °C expand Show data source
122-125°C expand Show data source
123-125 °C expand Show data source
123-125 °C(lit.) expand Show data source
Boiling Point
305-307 °C expand Show data source
305-307 °C/744 mmHg(lit.) expand Show data source
305-307°C expand Show data source
Flash Point
>112 °C expand Show data source
Density
0.97 g/mL at 25 °C(lit.) expand Show data source
0.9707 g/cm3 expand Show data source
1.14 expand Show data source
Hydrophobicity(logP)
4.434 expand Show data source
Storage Condition
0°C, Protect from light expand Show data source
2-8°C expand Show data source
RTECS
WJ4926500 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-36-51/53 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
26-36-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
GHS Hazard statements
H302-H319-H411 expand Show data source
H302-H319-H411-H401 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
P280F-P273-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 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% expand Show data source
≥95.0% (UV) expand Show data source
95% expand Show data source
96% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Suitability
suitable for scintillation expand Show data source
Linear Formula
C6H5CH=CHC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156672 external link
Purity: 95%
MP Biomedicals - 02156671 external link
(Isostilbene) Purity: 98%
MP Biomedicals - 05218588 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05206772 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05212063 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 139939 external link
Packaging
25, 100 g in poly bottle
Application
Commonly employed in transition metal catalyzed asymmetric epoxidation1,2 and dihydroxylation.3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Asymmetric dihydroxylation with N-methylmorpholine N-oxide, in the presence of osmium tetroxide and dihyroquinidine 4-chlorobenzoate, has been described: Org. Synth.Coll., 9, 383 (1998).
  • • Reaction with NBS in aqueous DMSO gives the bromohydrin: Org. Synth. Coll., 6, 184 (1988). Oxidation to benzil can be effected with iodine in DMSO: Synthesis, 131 (1991).
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PATENTS

PATENTS

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INTERNET

INTERNET

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