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117324-05-7 molecular structure
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ethyl 2-amino-4-fluorobenzoate

ChemBase ID: 287223
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
O=C(OCC)c1ccc(F)cc1N
Canonical SMILES:
CCOC(=O)c1ccc(cc1N)F
InChI:
InChI=1S/C9H10FNO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2,11H2,1H3
InChIKey:
OTJQWSLMOCZLGQ-UHFFFAOYSA-N

Cite this record

CBID:287223 http://www.chembase.cn/molecule-287223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-fluorobenzoate
IUPAC Traditional name
ethyl 2-amino-4-fluorobenzoate
Synonyms
Ethyl 2-amino-4-fluorobenzoate
CAS Number
117324-05-7
MDL Number
MFCD08275015
PubChem SID
180672754
PubChem CID
14233600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14233600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.786486  H Acceptors
H Donor LogD (pH = 5.5) 2.2972927 
LogD (pH = 7.4) 2.2973065  Log P 2.2973068 
Molar Refractivity 47.7487 cm3 Polarizability 17.45336 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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