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94977-52-3 molecular structure
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3-(2,4-difluorophenyl)prop-2-enoic acid

ChemBase ID: 6742
Molecular Formular: C9H6F2O2
Molecular Mass: 184.1395464
Monoisotopic Mass: 184.03358587
SMILES and InChIs

SMILES:
c1c(cc(c(c1)/C=C/C(=O)O)F)F
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1F)F
InChI:
InChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey:
PQDXPFJQTKGTFP-DUXPYHPUSA-N

Cite this record

CBID:6742 http://www.chembase.cn/molecule-6742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,4-difluorophenyl)prop-2-enoic acid
(2E)-3-(2,4-difluorophenyl)prop-2-enoic acid
IUPAC Traditional name
3-(2,4-difluorophenyl)prop-2-enoic acid
(2E)-3-(2,4-difluorophenyl)prop-2-enoic acid
Synonyms
3-(2,4-Difluorophenyl)acrylic acid
(2E)-3-(2,4-Difluorophenyl)prop-2-enoic acid
(E)-3-(2,4-Difluorophenyl)acrylic acid
trans-2,4-Difluorocinnamic acid 98%
trans-2,4-Difluorocinnamic acid
trans-2,4-Difluorocinnamic acid
3-(2,4-Difluorophenyl)prop-2-enoic acid
3-(2,4-Difluorophenyl)acrylic acid
2,4-Difluorocinnamic acid
(E)-3-(2,4-Difluorophenyl)acrylic acid
反式-2,4-二氟肉桂酸
CAS Number
94977-52-3
774-73-2
MDL Number
MFCD00010317
Beilstein Number
3129944
PubChem SID
160970049
24857457
PubChem CID
5374945

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3582761  H Acceptors
H Donor LogD (pH = 5.5) 0.29407367 
LogD (pH = 7.4) -0.9915991  Log P 2.4214902 
Molar Refractivity 43.4927 cm3 Polarizability 15.689477 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
215-216°C expand Show data source
215-219°C expand Show data source
216-218 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC49232 external link
Mixture of cis/trans isomers
Sigma Aldrich - 290335 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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