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369-26-6 molecular structure
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methyl 3-amino-4-fluorobenzoate

ChemBase ID: 43868
Molecular Formular: C8H8FNO2
Molecular Mass: 169.1530232
Monoisotopic Mass: 169.05390672
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)N)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)F
InChI:
InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey:
ABELEDYNIKPYTP-UHFFFAOYSA-N

Cite this record

CBID:43868 http://www.chembase.cn/molecule-43868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-fluorobenzoate
IUPAC Traditional name
methyl 3-amino-4-fluorobenzoate
Synonyms
2-Fluoro-5-(methoxycarbonyl)aniline
Methyl 3-amino-4-fluorobenzoate 99%
methyl 3-amino-4-fluorobenzoate
Methyl 3-amino-4-fluorobenzenecarboxylate
CAS Number
369-26-6
MDL Number
MFCD08689743
PubChem SID
162048631
PubChem CID
12541234

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.696852  H Acceptors
H Donor LogD (pH = 5.5) 1.290485 
LogD (pH = 7.4) 1.2904986  Log P 1.2904987 
Molar Refractivity 43.0001 cm3 Polarizability 15.631768 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66 - 69 °C expand Show data source
66-69°C expand Show data source
67 - 69°C expand Show data source
Partition Coefficient
1.363 expand Show data source
Hydrophobicity(logP)
1.555 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95% expand Show data source
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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