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64123-77-9 molecular structure
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methyl 2-(3-fluorophenyl)acetate

ChemBase ID: 53453
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(F)ccc1)OC
Canonical SMILES:
COC(=O)Cc1cccc(c1)F
InChI:
InChI=1S/C9H9FO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKey:
OXYLCGRXCQARQV-UHFFFAOYSA-N

Cite this record

CBID:53453 http://www.chembase.cn/molecule-53453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-fluorophenyl)acetate
IUPAC Traditional name
methyl 2-(3-fluorophenyl)acetate
Synonyms
Methyl 2-(3-fluorophenyl)acetate
CAS Number
64123-77-9
MDL Number
MFCD03093288
PubChem SID
162058216
PubChem CID
2734108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8995901  LogD (pH = 7.4) 1.8995901 
Log P 1.8995901  Molar Refractivity 42.3511 cm3
Polarizability 16.312298 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)
Melting Point
Oil expand Show data source
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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