Home > Compound List > Compound details
116751-24-7 molecular structure
click picture or here to close

2,4,5-trifluoro-3-hydroxybenzoic acid

ChemBase ID: 11728
Molecular Formular: C7H3F3O3
Molecular Mass: 192.0921296
Monoisotopic Mass: 192.00342862
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1)C(=O)O)F)O)F)F
Canonical SMILES:
OC(=O)c1cc(F)c(c(c1F)O)F
InChI:
InChI=1S/C7H3F3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13)
InChIKey:
YYAFUGSJSHXYNK-UHFFFAOYSA-N

Cite this record

CBID:11728 http://www.chembase.cn/molecule-11728.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trifluoro-3-hydroxybenzoic acid
IUPAC Traditional name
2,4,5-trifluoro-3-hydroxybenzoic acid
Synonyms
3-Hydroxy-2,4,5-trifluorobenzoic acid
3-Hydroxy-2,4,5-trifluorobenzoic acid
2,4,5-trifluoro-3-hydroxybenzoic acid
3-Hydroxy-2,4,5-trifluorobenzoic acid 99%
3-羟基-2,4,5-三氟苯甲酸
CAS Number
116751-24-7
MDL Number
MFCD00800378
PubChem SID
24879831
160975035
PubChem CID
2734270

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9279664  H Acceptors
H Donor LogD (pH = 5.5) -0.79328656 
LogD (pH = 7.4) -2.4126225  Log P 1.7553692 
Molar Refractivity 35.9443 cm3 Polarizability 12.935068 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-147 °C(lit.) expand Show data source
143-147°C expand Show data source
Hydrophobicity(logP)
1.234 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
26-37-60 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-P501 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
Linear Formula
C6HF3OHCOOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559962 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