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14939-91-4 molecular structure
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(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

ChemBase ID: 44192
Molecular Formular: C11H10O4
Molecular Mass: 206.1947
Monoisotopic Mass: 206.0579088
SMILES and InChIs

SMILES:
c12c(OCCO1)ccc(/C=C/C(=O)O)c2
Canonical SMILES:
OC(=O)/C=C/c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C11H10O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H,12,13)/b4-2+
InChIKey:
KPDOZWMLNDDCDJ-DUXPYHPUSA-N

Cite this record

CBID:44192 http://www.chembase.cn/molecule-44192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
Synonyms
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)acrylic acid
(2E)-3-(2,3-Dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
(2E)-3-(2,3-Dihydro-1,4-benzodioxin-6-yl)acrylic acid
CAS Number
14939-91-4
MDL Number
MFCD00168684
PubChem SID
162048955
PubChem CID
6173840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7133865  H Acceptors
H Donor LogD (pH = 5.5) -0.13665487 
LogD (pH = 7.4) -1.6508118  Log P 1.6492188 
Molar Refractivity 54.0173 cm3 Polarizability 20.534407 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
191 - 193°C expand Show data source
196 - 198 °C expand Show data source
196-198°C expand Show data source
Hydrophobicity(logP)
2.163 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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