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658-93-5 molecular structure
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2-(3,4-difluorophenyl)acetic acid

ChemBase ID: 9364
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
c1(ccc(cc1F)CC(=O)O)F
Canonical SMILES:
OC(=O)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
YCAKYFIYUHHCKW-UHFFFAOYSA-N

Cite this record

CBID:9364 http://www.chembase.cn/molecule-9364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-difluorophenyl)acetic acid
IUPAC Traditional name
(3,4-difluorophenyl)acetic acid
Synonyms
3,4-Difluorophenylacetic acid
3,4-Difluorophenylacetic acid 98%
3,4-Difluorophenylacetic acid
2-(3,4-difluorophenyl)acetic acid
3,4-二氟苯乙酸
CAS Number
658-93-5
EC Number
211-527-2
MDL Number
MFCD00010002
Beilstein Number
2577768
PubChem SID
24857467
160972671
PubChem CID
69571

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2271836  H Acceptors
H Donor LogD (pH = 5.5) -0.3553208 
LogD (pH = 7.4) -1.5441384  Log P 1.896398 
Molar Refractivity 37.7984 cm3 Polarizability 14.074715 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
46-50 °C(lit.) expand Show data source
46-50°C expand Show data source
48-50°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
1.63 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
26-36 expand Show data source
26-37 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
95% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290432 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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