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84315-24-2 molecular structure
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3-(3,5-difluorophenyl)propanoic acid

ChemBase ID: 140966
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
c1c(cc(cc1F)F)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cc(F)cc(c1)F
InChI:
InChI=1S/C9H8F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
InChIKey:
SAAKANGUQMVTHQ-UHFFFAOYSA-N

Cite this record

CBID:140966 http://www.chembase.cn/molecule-140966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-difluorophenyl)propanoic acid
IUPAC Traditional name
3-(3,5-difluorophenyl)propanoic acid
Synonyms
3-(3,5-Difluorophenyl)propanoic acid
3,5-Difluorohydrocinnamic acid
3-(3,5-Difluorophenyl)propionic acid
3,5-二氟氢化肉桂酸
3-(3,5-二氟苯基)丙酸
CAS Number
84315-24-2
MDL Number
MFCD04116054
PubChem SID
162235203
PubChem CID
3669498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3669498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5196857  H Acceptors
H Donor LogD (pH = 5.5) 0.36822575 
LogD (pH = 7.4) -1.0284458  Log P 2.3409667 
Molar Refractivity 42.3994 cm3 Polarizability 15.877313 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
59-61 °C expand Show data source
60°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21-37/38-41 expand Show data source
Safety Statements
26-36/37/39-60 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H318-H335 expand Show data source
H311-H315-H335-H318 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P361-P302+P352-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
Empirical Formula (Hill Notation)
C9H8F2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692115 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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