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849061-96-7 molecular structure
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(2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide

ChemBase ID: 142586
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
COc1ccc(c(c1)/C=C/C(=O)N)OC
Canonical SMILES:
COc1ccc(cc1/C=C/C(=O)N)OC
InChI:
InChI=1S/C11H13NO3/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H2,12,13)/b6-3+
InChIKey:
LNVZPQDKKCSROU-ZZXKWVIFSA-N

Cite this record

CBID:142586 http://www.chembase.cn/molecule-142586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide
IUPAC Traditional name
(2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide
Synonyms
3-(2,5-Dimethoxyphenyl)-trans-2-propenamide
trans-2,5-Dimethoxycinnamamide
3-(2,5-二甲氧基苯基)-反式-2-丙烯酰胺
反式-2,5-二甲氧基肉桂酰胺
CAS Number
849061-96-7
MDL Number
MFCD07369788
PubChem SID
162236813
24884093
PubChem CID
16217959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
655279 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.852337  H Acceptors
H Donor LogD (pH = 5.5) 1.0137924 
LogD (pH = 7.4) 1.013801  Log P 1.0138011 
Molar Refractivity 57.8085 cm3 Polarizability 21.931917 Å3
Polar Surface Area 61.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-172 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(H3CO)2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655279 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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