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853310-21-1 molecular structure
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3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid

ChemBase ID: 142618
Molecular Formular: C14H11F3O3
Molecular Mass: 284.2305496
Monoisotopic Mass: 284.06602887
SMILES and InChIs

SMILES:
c1ccc(c(c1)c1ccc(o1)CCC(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)CCc1ccc(o1)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C14H11F3O3/c15-14(16,17)11-4-2-1-3-10(11)12-7-5-9(20-12)6-8-13(18)19/h1-5,7H,6,8H2,(H,18,19)
InChIKey:
GUNVLEJSOWBDBS-UHFFFAOYSA-N

Cite this record

CBID:142618 http://www.chembase.cn/molecule-142618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid
IUPAC Traditional name
3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}propanoic acid
Synonyms
3-[5-(2-(Trifluoromethyl)phenyl)furan-2-yl]propionic acid
3-(5-(2-(三氟甲基)苯基)呋喃-2-基)丙酸
CAS Number
853310-21-1
MDL Number
MFCD07776879
PubChem SID
24884323
162236844
PubChem CID
16218062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
657891 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6912875  H Acceptors
H Donor LogD (pH = 5.5) 2.5343795 
LogD (pH = 7.4) 0.7565266  Log P 3.4049768 
Molar Refractivity 65.4989 cm3 Polarizability 25.276157 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-73 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H11F3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657891 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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