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403-15-6 molecular structure
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4-fluoro-3-methylbenzoic acid

ChemBase ID: 7370
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)C)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)C)F
InChI:
InChI=1S/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey:
VOCCEVKUXUIHOI-UHFFFAOYSA-N

Cite this record

CBID:7370 http://www.chembase.cn/molecule-7370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-methylbenzoic acid
IUPAC Traditional name
4-fluoro-3-methylbenzoic acid
Synonyms
4-Fluoro-3-methylbenzoic acid
4-Fluoro-3-methylbenzoic acid
4-Fluoro-m-toluic acid
4-氟-3-甲基苯甲酸
CAS Number
403-15-6
EC Number
000-000-0
MDL Number
MFCD01631424
Beilstein Number
1936531
PubChem SID
24873797
160970677
PubChem CID
242828

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.223198  H Acceptors
H Donor LogD (pH = 5.5) 0.99019635 
LogD (pH = 7.4) -0.73058665  Log P 2.286952 
Molar Refractivity 38.5718 cm3 Polarizability 14.155229 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
164-168 °C(lit.) expand Show data source
166-168°C expand Show data source
166-168°C expand Show data source
167 - 168°C expand Show data source
Hydrophobicity(logP)
2.625 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
97% expand Show data source
Linear Formula
FC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515140 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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