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148893-72-5 molecular structure
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methyl 4-chloro-2-fluorobenzoate

ChemBase ID: 99943
Molecular Formular: C8H6ClFO2
Molecular Mass: 188.5834432
Monoisotopic Mass: 188.00403533
SMILES and InChIs

SMILES:
Fc1c(ccc(c1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1F)Cl
InChI:
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChIKey:
FBSXNLLHWUMFEW-UHFFFAOYSA-N

Cite this record

CBID:99943 http://www.chembase.cn/molecule-99943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-2-fluorobenzoate
IUPAC Traditional name
methyl 4-chloro-2-fluorobenzoate
Synonyms
Methyl 4-chloro-2-fluorobenzoate
CAS Number
148893-72-5
MDL Number
MFCD04038392
PubChem SID
162086189
PubChem CID
2759832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7234695  LogD (pH = 7.4) 2.7234695 
Log P 2.7234695  Molar Refractivity 43.1045 cm3
Polarizability 16.428482 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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