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262433-55-6 molecular structure
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prop-2-en-1-yl 4-amino-3-fluorobenzoate

ChemBase ID: 66595
Molecular Formular: C10H10FNO2
Molecular Mass: 195.1903032
Monoisotopic Mass: 195.06955679
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)N)F)OCC=C
Canonical SMILES:
C=CCOC(=O)c1ccc(c(c1)F)N
InChI:
InChI=1S/C10H10FNO2/c1-2-5-14-10(13)7-3-4-9(12)8(11)6-7/h2-4,6H,1,5,12H2
InChIKey:
XCRZAIPPBHIKOR-UHFFFAOYSA-N

Cite this record

CBID:66595 http://www.chembase.cn/molecule-66595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 4-amino-3-fluorobenzoate
IUPAC Traditional name
prop-2-en-1-yl 4-amino-3-fluorobenzoate
Synonyms
4-Amino-3-fluorobenzoic acid allyl ester
Allyl 4-amino-3-fluorobenzoate
CAS Number
262433-55-6
MDL Number
MFCD08275727
PubChem SID
162032332
PubChem CID
45036930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.010164  H Acceptors
H Donor LogD (pH = 5.5) 2.0217328 
LogD (pH = 7.4) 2.0217483  Log P 2.0217485 
Molar Refractivity 52.1628 cm3 Polarizability 19.029524 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
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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