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101869-82-3 molecular structure
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(2E)-3-(2,5-dichlorophenyl)prop-2-enoic acid

ChemBase ID: 43874
Molecular Formular: C9H6Cl2O2
Molecular Mass: 217.04874
Monoisotopic Mass: 215.97448479
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(ccc(c1)Cl)Cl
Canonical SMILES:
OC(=O)/C=C/c1cc(Cl)ccc1Cl
InChI:
InChI=1S/C9H6Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey:
LYYBVUOVYNSRSE-DAFODLJHSA-N

Cite this record

CBID:43874 http://www.chembase.cn/molecule-43874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
3-(2,5-dichlorophenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
3-(2,5-dichlorophenyl)prop-2-enoic acid
Synonyms
3-(2,5-Dichlorophenyl)acrylic acid
(2E)-3-(2,5-dichlorophenyl)acrylic acid
CAS Number
101869-82-3
MDL Number
MFCD03002786
PubChem SID
162048637
PubChem CID
7014934

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.420747  H Acceptors
H Donor LogD (pH = 5.5) 1.2764541 
LogD (pH = 7.4) -0.053401824  Log P 3.3441756 
Molar Refractivity 52.6695 cm3 Polarizability 20.006517 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194 °C expand Show data source
192 - 194°C expand Show data source
192-194°C expand Show data source
Hydrophobicity(logP)
3.665 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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