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4472-92-8 molecular structure
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2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid

ChemBase ID: 110678
Molecular Formular: C12H10O4
Molecular Mass: 218.2054
Monoisotopic Mass: 218.0579088
SMILES and InChIs

SMILES:
OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
InChI:
InChI=1S/C12H10O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)/b7-4+
InChIKey:
BLPUXJIIRIWMSQ-QPJJXVBHSA-N

Cite this record

CBID:110678 http://www.chembase.cn/molecule-110678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid
IUPAC Traditional name
2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid
Synonyms
2-Carboxy-5-phenyl-2,4-pentadienoic acid
Cinnamylidenemalonic acid
CINNAMYLIDENE MALONIC ACID
肉桂基亚丙二酸
CAS Number
4472-92-8
EC Number
224-746-3
MDL Number
MFCD00014345
Beilstein Number
1962423
PubChem SID
162088962
PubChem CID
822797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 822797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6742141  H Acceptors
H Donor LogD (pH = 5.5) -0.4155732 
LogD (pH = 7.4) -3.711298  Log P 2.250545 
Molar Refractivity 59.4528 cm3 Polarizability 22.01219 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 208°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215906 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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