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455-68-5 molecular structure
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methyl 3-fluorobenzoate

ChemBase ID: 70066
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)F)OC
Canonical SMILES:
COC(=O)c1cccc(c1)F
InChI:
InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey:
YXZNVLYXBIIIOB-UHFFFAOYSA-N

Cite this record

CBID:70066 http://www.chembase.cn/molecule-70066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-fluorobenzoate
IUPAC Traditional name
methyl 3-fluorobenzoate
Synonyms
Methyl 3-Fluorobenzoate
3-Fluorobenzoic Acid Methyl Ester
Methyl 3-fluorobenzoate
Methyl 3-fluorobenzoate 97%
CAS Number
455-68-5
MDL Number
MFCD03094302
PubChem SID
162035791
PubChem CID
521184

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1194248  LogD (pH = 7.4) 2.1194248 
Log P 2.1194248  Molar Refractivity 38.2997 cm3
Polarizability 14.462786 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Liquid expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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