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127842-71-1 molecular structure
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(2E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoic acid

ChemBase ID: 253090
Molecular Formular: C10H8F2O3
Molecular Mass: 214.1655264
Monoisotopic Mass: 214.04415056
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(OC(F)F)cccc1
Canonical SMILES:
FC(Oc1ccccc1/C=C/C(=O)O)F
InChI:
InChI=1S/C10H8F2O3/c11-10(12)15-8-4-2-1-3-7(8)5-6-9(13)14/h1-6,10H,(H,13,14)/b6-5+
InChIKey:
KLWSPVZYBMMDBR-AATRIKPKSA-N

Cite this record

CBID:253090 http://www.chembase.cn/molecule-253090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoic acid
Synonyms
3-[2-(difluoromethoxy)phenyl]acrylic acid
CAS Number
127842-71-1
MDL Number
MFCD03419433
PubChem SID
164309000
PubChem CID
6001344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26446 external link Add to cart Please log in.
Data Source Data ID
PubChem 6001344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9408479  H Acceptors
H Donor LogD (pH = 5.5) 1.3388242 
LogD (pH = 7.4) -0.28683597  Log P 2.9051733 
Molar Refractivity 49.532 cm3 Polarizability 18.314512 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
2.604 expand Show data source
Purity
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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