Home > Compound List > Compound details
602-94-8 molecular structure
click picture or here to close

pentafluorobenzoic acid

ChemBase ID: 9586
Molecular Formular: C7HF5O2
Molecular Mass: 212.073656
Monoisotopic Mass: 211.98967037
SMILES and InChIs

SMILES:
C(=O)(c1c(c(c(c(c1F)F)F)F)F)O
Canonical SMILES:
Fc1c(F)c(C(=O)O)c(c(c1F)F)F
InChI:
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey:
YZERDTREOUSUHF-UHFFFAOYSA-N

Cite this record

CBID:9586 http://www.chembase.cn/molecule-9586.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorobenzoic acid
IUPAC Traditional name
pentafluorobenzoic acid
Synonyms
Pentafluorobenzoic acid
2,3,4,5,6-Pentafluorobenzoic acid
Pentafluorobenzoic acid
Pentafluorobenzoic acid 99%
2,3,4,5,6-Pentafluorobenzoic acid
2,3,4,5,6-五氟苯甲酸
五氟苯甲酸
CAS Number
602-94-8
EC Number
210-026-6
MDL Number
MFCD00002406
Beilstein Number
2054395
PubChem SID
24887037
24898625
160972893
PubChem CID
11770

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.053602  H Acceptors
H Donor LogD (pH = 5.5) -0.8407367 
LogD (pH = 7.4) -1.1785612  Log P 2.3443384 
Molar Refractivity 34.3962 cm3 Polarizability 12.194821 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
100-102 °C(lit.) expand Show data source
100-102°C expand Show data source
100-104°C expand Show data source
100-104°C expand Show data source
101-103 °C expand Show data source
Boiling Point
219-221°C expand Show data source
219-221°C expand Show data source
220 °C(lit.) expand Show data source
220°C expand Show data source
Density
1.944 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
DH6195000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-45 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6F5CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - P5360 external link
Packaging
10 g in poly bottle
Sigma Aldrich - 76700 external link
General description
may contain traces of pentafluorobenzamide
MP Biomedicals - 05221380 external link
MP Biomedicals Rare Chemical collection

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