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57568-60-2 molecular structure
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3-(furan-2-yl)-2-phenylprop-2-enal

ChemBase ID: 302021
Molecular Formular: C13H10O2
Molecular Mass: 198.2173
Monoisotopic Mass: 198.06807956
SMILES and InChIs

SMILES:
o1c(ccc1)/C=C(\C=O)/c1ccccc1
Canonical SMILES:
O=C/C(=C\c1ccco1)/c1ccccc1
InChI:
InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H
InChIKey:
JPESOGFYFXAURP-UHFFFAOYSA-N

Cite this record

CBID:302021 http://www.chembase.cn/molecule-302021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)-2-phenylprop-2-enal
IUPAC Traditional name
3-(furan-2-yl)-2-phenylprop-2-enal
Synonyms
3-(2-Furyl)-2-phenylacrolein
2-Phenyl-3-(2-furyl)propenal
3-(2-Furyl)-2-phenylpropenal
3-(2-呋喃基)-2-苯基丙烯醛
CAS Number
57568-60-2
MDL Number
MFCD00036566
Beilstein Number
5923

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L06220 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7058043  LogD (pH = 7.4) 2.7058043 
Log P 2.7058043  Molar Refractivity 58.9775 cm3
Polarizability 22.288668 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-60°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Storage Warning
Air Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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