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38489-76-8 molecular structure
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3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

ChemBase ID: 28605
Molecular Formular: C10H8O4
Molecular Mass: 192.16812
Monoisotopic Mass: 192.04225874
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(/C=C/C(=O)O)c2
Canonical SMILES:
OC(=O)/C=C/c1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+
InChIKey:
QFQYZMGOKIROEC-DUXPYHPUSA-N

Cite this record

CBID:28605 http://www.chembase.cn/molecule-28605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
Synonyms
3,4-(Methylenedioxy)cinnamic acid, predominantly trans
(E)-3-(benzo[d][1,3]dioxol-5-yl)acrylic acid
3-(1,3-benzodioxol-5-yl)acrylic acid
3-(1,3-Benzodioxol-5-yl)propenoic acid
(E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acid
(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acid
(E)-3,4-(Methylenedioxy)cinnamic Acid
(E)-3-(3,4-Methylenedioxyphenyl)acrylic Acid
3-(3,4-Methylenedioxyphenyl)-2E-propenoic Acid
trans-3,4-(Methylenedioxy)cinnamic Acid
trans-3-(3,4-Methylenedioxyphenyl)-2-propenoic Acid
(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acid
(2E)-3-(1,3-Benzodioxol-5-yl)acrylic acid
3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid
3,4-(亚甲二氧)肉桂酸,反式为主
3,4-(亚甲二氧基)肉桂酸, 主体成分为反式
CAS Number
38489-76-8
2373-80-0
EC Number
219-151-0
MDL Number
MFCD00005837
Beilstein Number
84599
PubChem SID
160991912
24848770
PubChem CID
643181

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5510597  H Acceptors
H Donor LogD (pH = 5.5) -0.18321599 
LogD (pH = 7.4) -1.6001791  Log P 1.7593198 
Molar Refractivity 48.8268 cm3 Polarizability 18.701979 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)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Off-white Solid expand Show data source
Melting Point
242-244 °C (dec.)(lit.) expand Show data source
ca 243°C dec. 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
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8O4 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 146242 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Toronto Research Chemicals - B203520 external link
Substituted cinnamic and dihydrocinnamic acids show anti-inflammatory and analgesic activity, with cinnamic acids being more biologically active.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Runwal, L. et al.: Eastern Pharmacist 38, 141 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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