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312619-48-0 molecular structure
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(2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

ChemBase ID: 138263
Molecular Formular: C11H6F6O2
Molecular Mass: 284.1545592
Monoisotopic Mass: 284.02719875
SMILES and InChIs

SMILES:
c1cc(c(cc1C(F)(F)F)/C=C/C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)/C=C/c1cc(ccc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C11H6F6O2/c12-10(13,14)7-2-3-8(11(15,16)17)6(5-7)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+
InChIKey:
MSTZFZJTSGSPPB-DAFODLJHSA-N

Cite this record

CBID:138263 http://www.chembase.cn/molecule-138263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
Synonyms
trans-2,5-Bis(trifluoromethyl)cinnamic acid
2,5-Bis(trifluoromethyl)cinnamic acid, JRD
反式-2,5-双(三氟甲基)肉桂酸
2,5-双(三氟甲基)肉桂酸, JRD
CAS Number
312619-48-0
MDL Number
MFCD00799486
PubChem SID
162232520
24870313
PubChem CID
6057892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6057892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1314561  H Acceptors
H Donor LogD (pH = 5.5) 1.5503768 
LogD (pH = 7.4) 0.43504104  Log P 3.8917832 
Molar Refractivity 55.0073 cm3 Polarizability 19.060484 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
152-155°C expand Show data source
153-156 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
26-37 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
95% expand Show data source
97% expand Show data source
Linear Formula
(CF3)2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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