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7461-60-1 molecular structure
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(2E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid

ChemBase ID: 34814
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(c(OC)ccc1)OC
Canonical SMILES:
COc1c(/C=C/C(=O)O)cccc1OC
InChI:
InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
InChIKey:
QAXPUWGAGVERSJ-VOTSOKGWSA-N

Cite this record

CBID:34814 http://www.chembase.cn/molecule-34814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
3-(2,3-dimethoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
3-(2,3-dimethoxyphenyl)prop-2-enoic acid
Synonyms
2,3-DIMETHOXYCINNAMIC ACID
(E)-3-(2,3-dimethoxyphenyl)acrylic acid
(2E)-3-(2,3-Dimethoxyphenyl)acrylic acid
3-(2,3-dimethoxyphenyl)acrylic acid
trans-2,3-Dimethoxycinnamic acid
2,3-Dimethoxycinnamic acid, predominantly trans
反式-2,3-二甲氧基肉桂酸
2,3-二甲氧基肉桂酸, 主体成分为反式
CAS Number
7461-60-1
7345-82-6
EC Number
231-249-5
MDL Number
MFCD00004376
Beilstein Number
2695122
PubChem SID
24856650
160998121
PubChem CID
735842

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9013689  H Acceptors
H Donor LogD (pH = 5.5) 0.21636795 
LogD (pH = 7.4) -1.3921397  Log P 1.8207437 
Molar Refractivity 55.9863 cm3 Polarizability 21.253546 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179-183°C expand Show data source
182-184 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201024 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 275484 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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