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33184-16-6 molecular structure
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5-fluoro-2-methylbenzoic acid

ChemBase ID: 7211
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)C)F
Canonical SMILES:
Fc1ccc(c(c1)C(=O)O)C
InChI:
InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
JVBLXLBINTYFPR-UHFFFAOYSA-N

Cite this record

CBID:7211 http://www.chembase.cn/molecule-7211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-methylbenzoic acid
IUPAC Traditional name
5-fluoro-2-methylbenzoic acid
Synonyms
2-Methyl-5-fluorobenzoic acid
3-Fluoro-6-methylbenzoic Acid
5-Fluoro-o-toluic Acid
5-Fluoro-2-methylbenzoic acid
5-Fluoro-2-methylbenzoic acid
5-Fluoro-2-methylbenzoic acid 99%
5-氟-2-甲基苯甲酸
CAS Number
33184-16-6
MDL Number
MFCD00042294
Beilstein Number
2249813
PubChem SID
160970518
24862679
PubChem CID
182114

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.620685  H Acceptors
H Donor LogD (pH = 5.5) 0.4115525 
LogD (pH = 7.4) -1.0487568  Log P 2.286952 
Molar Refractivity 38.5718 cm3 Polarizability 14.155321 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
128-130°C expand Show data source
130 - 132°C expand Show data source
130-132 °C(lit.) expand Show data source
130-132°C expand Show data source
130-132°C expand Show data source
Hydrophobicity(logP)
2.325 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
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
26-37 expand Show data source
26-37/39 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
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 366625 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - F595260 external link
Used in preparation of novel iminothiazole derivatives as cannabinoid receptor ligands.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hardy, J., et al.: Science, 297, 353 (2002)
  • • Mathis, C., et al.: J. Med. Chem., 46, 2740 (2002)
  • • Zeng, F., et al.: Bioorg. Med. Chem. Lett., 16, 3015 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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