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130036-17-8 molecular structure
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3-(2-formylphenyl)prop-2-enoic acid

ChemBase ID: 89308
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
O=C(/C=C/c1c(cccc1)C=O)O
Canonical SMILES:
O=Cc1ccccc1/C=C/C(=O)O
InChI:
InChI=1S/C10H8O3/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-7H,(H,12,13)
InChIKey:
ZIUMNQBNEUJSSL-UHFFFAOYSA-N

Cite this record

CBID:89308 http://www.chembase.cn/molecule-89308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-formylphenyl)prop-2-enoic acid
(2E)-3-(2-formylphenyl)prop-2-enoic acid
IUPAC Traditional name
3-(2-formylphenyl)prop-2-enoic acid
(2E)-3-(2-formylphenyl)prop-2-enoic acid
Synonyms
2-Formylcinnamic acid
3-(2-Formylphenyl)acrylic Acid
3-(2-Formylphenyl)-2-propenoic Acid
CAS Number
130036-17-8
28873-89-4
MDL Number
MFCD03840500
PubChem SID
162076189
PubChem CID
13628357

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9163537  H Acceptors
H Donor LogD (pH = 5.5) 0.25865218 
LogD (pH = 7.4) -1.3564769  Log P 1.8485886 
Molar Refractivity 49.6439 cm3 Polarizability 18.096294 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Tan Solid expand Show data source
Melting Point
144-149°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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