Home > Compound List > Compound details
360-03-2 molecular structure
click picture or here to close

2,2-difluoro-2-phenylacetic acid

ChemBase ID: 16348
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
c1cccc(c1)C(C(=O)O)(F)F
Canonical SMILES:
OC(=O)C(c1ccccc1)(F)F
InChI:
InChI=1S/C8H6F2O2/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)
InChIKey:
PFKSLFZFBCIJOI-UHFFFAOYSA-N

Cite this record

CBID:16348 http://www.chembase.cn/molecule-16348.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-difluoro-2-phenylacetic acid
IUPAC Traditional name
difluoro(phenyl)acetic acid
Synonyms
2,2-difluoro-2-phenylacetic acid
alpha,alpha-Difluorophenylacetic acid
α,α-Difluorophenylacetic acid
alpha,alpha-Difluorophenylacetic acid
Difluoro(phenyl)acetic acid
α,α-Difluorophenylacetic acid
2,3-Difluorophenylacetic acid
α,α-二氟苯乙酸
CAS Number
360-03-2
145689-41-4
MDL Number
MFCD00040968
MFCD00498146
PubChem SID
160979655
PubChem CID
726153

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8115473  H Acceptors
H Donor LogD (pH = 5.5) -0.2518347 
LogD (pH = 7.4) -1.1141268  Log P 2.3790026 
Molar Refractivity 37.4844 cm3 Polarizability 14.129119 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
65-75 °C expand Show data source
70 - 72°C expand Show data source
73-76°C expand Show data source
76-77°C expand Show data source
Hydrophobicity(logP)
2.11 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3261 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
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H6F2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708186 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle