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32890-90-7 molecular structure
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6-chloro-2-fluoro-3-methylbenzoic acid

ChemBase ID: 7125
Molecular Formular: C8H6ClFO2
Molecular Mass: 188.5834432
Monoisotopic Mass: 188.00403533
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)C(=O)O)F)C
Canonical SMILES:
OC(=O)c1c(Cl)ccc(c1F)C
InChI:
InChI=1S/C8H6ClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey:
HLQCBMOWEQKVBL-UHFFFAOYSA-N

Cite this record

CBID:7125 http://www.chembase.cn/molecule-7125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-fluoro-3-methylbenzoic acid
IUPAC Traditional name
6-chloro-2-fluoro-3-methylbenzoic acid
Synonyms
6-Chloro-2-fluoro-3-methylbenzoic acid
6-Chloro-2-fluoro-m-toluic acid
6-Chloro-2-fluoro-3-methylbenzoic acid
6-氯-2-氟-3-甲基苯甲酸
CAS Number
32890-90-7
EC Number
000-000-0
MDL Number
MFCD01631369
Beilstein Number
2259188
PubChem SID
160970432
PubChem CID
2773669

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3023744  H Acceptors
H Donor LogD (pH = 5.5) -0.14084272 
LogD (pH = 7.4) -0.6268913  Log P 2.8909967 
Molar Refractivity 43.3766 cm3 Polarizability 16.140284 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
135-136°C expand Show data source
135-136°C expand Show data source
Flash Point
>110°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
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
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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