Home > Compound List > Compound details
699-90-1 molecular structure
click picture or here to close

3-fluoro-2-methylbenzoic acid

ChemBase ID: 67504
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)F)C)O
Canonical SMILES:
OC(=O)c1cccc(c1C)F
InChI:
InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey:
XMKZAIHFVHJGPV-UHFFFAOYSA-N

Cite this record

CBID:67504 http://www.chembase.cn/molecule-67504.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-2-methylbenzoic acid
IUPAC Traditional name
3-fluoro-2-methylbenzoic acid
Synonyms
3-Fluoro-2-methylbenzoic acid
2-Carboxy-6-fluorotoluene
3-Fluoro-2-methylbenzoic acid
3-氟-2-甲基苯甲酸
CAS Number
699-90-1
MDL Number
MFCD00075246
PubChem SID
24861029
162033239
PubChem CID
246682

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.677361  H Acceptors
H Donor LogD (pH = 5.5) 0.4662756 
LogD (pH = 7.4) -1.0275007  Log P 2.286952 
Molar Refractivity 38.5718 cm3 Polarizability 14.1569 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
158-160 °C(lit.) expand Show data source
158-160°C 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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
FC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 342114 external link
Packaging
1, 5 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