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1519-55-7 molecular structure
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(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 301980
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
COc1ccc(cc1)/C=C(\C#N)/C(=O)O
Canonical SMILES:
COc1ccc(cc1)/C=C(/C(=O)O)\C#N
InChI:
InChI=1S/C11H9NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKey:
KMHNRJDDHTZZDZ-RMKNXTFCSA-N

Cite this record

CBID:301980 http://www.chembase.cn/molecule-301980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
Synonyms
4-Methoxybenzylidenecyanoacetic acid
alpha-Cyano-4-methoxycinnamic acid
α-氰基-4-甲氧基肉桂酸
CAS Number
1519-55-7
MDL Number
MFCD00051722
Beilstein Number
2110241

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3187895  H Acceptors
H Donor LogD (pH = 5.5) -1.2303106 
LogD (pH = 7.4) -1.7271745  Log P 1.7902737 
Molar Refractivity 54.5767 cm3 Polarizability 20.415545 Å3
Polar Surface Area 70.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 228°C dec. 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
26-36 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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