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455-75-4 molecular structure
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ethyl 3-amino-4-fluorobenzoate

ChemBase ID: 68785
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)N)OCC
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)N)F
InChI:
InChI=1S/C9H10FNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
InChIKey:
XRJOTWKQZHOXTM-UHFFFAOYSA-N

Cite this record

CBID:68785 http://www.chembase.cn/molecule-68785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-amino-4-fluorobenzoate
IUPAC Traditional name
ethyl 3-amino-4-fluorobenzoate
Synonyms
Ethyl 3-amino-4-fluorobenzoate
CAS Number
455-75-4
MDL Number
MFCD03840487
PubChem SID
162034515
PubChem CID
18412404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18412404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.695597  H Acceptors
H Donor LogD (pH = 5.5) 1.6472912 
LogD (pH = 7.4) 1.6473066  Log P 1.6473067 
Molar Refractivity 47.7487 cm3 Polarizability 17.453222 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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