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1552-94-9 molecular structure
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5-phenylpenta-2,4-dienoic acid

ChemBase ID: 78857
Molecular Formular: C11H10O2
Molecular Mass: 174.1959
Monoisotopic Mass: 174.06807956
SMILES and InChIs

SMILES:
OC(=O)/C=C/C=C/c1ccccc1
Canonical SMILES:
OC(=O)/C=C/C=C/c1ccccc1
InChI:
InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)
InChIKey:
FEIQOMCWGDNMHM-UHFFFAOYSA-N

Cite this record

CBID:78857 http://www.chembase.cn/molecule-78857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenylpenta-2,4-dienoic acid
(2E,4E)-5-phenylpenta-2,4-dienoic acid
IUPAC Traditional name
5-phenylpenta-2,4-dienoic acid
(2E,4E)-5-phenylpenta-2,4-dienoic acid
Synonyms
5-Phenylpenta-2,4-dienoic acid
Cinnamylideneacetic acid
5-Phenyl-2,4-pentadienoic acid
5-苯基-2,4-戊二烯酸
CAS Number
1552-94-9
EC Number
216-298-2
MDL Number
MFCD00014018
Beilstein Number
2042414
PubChem SID
162043620
PubChem CID
1549512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8315654  H Acceptors
H Donor LogD (pH = 5.5) 1.911043 
LogD (pH = 7.4) 0.13877897  Log P 2.663302 
Molar Refractivity 53.3785 cm3 Polarizability 19.638538 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-167°C expand Show data source
163-167°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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