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87808-48-8 molecular structure
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methyl 3-fluoro-4-methylbenzoate

ChemBase ID: 69209
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)F)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)F)C
InChI:
InChI=1S/C9H9FO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey:
RAFFOVQBMRBRCS-UHFFFAOYSA-N

Cite this record

CBID:69209 http://www.chembase.cn/molecule-69209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-fluoro-4-methylbenzoate
IUPAC Traditional name
methyl 3-fluoro-4-methylbenzoate
Synonyms
Methyl 3-fluoro-4-methylbenzoate
CAS Number
87808-48-8
MDL Number
MFCD06203786
PubChem SID
162034938
PubChem CID
18973767

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.632846  LogD (pH = 7.4) 2.632846 
Log P 2.632846  Molar Refractivity 43.3409 cm3
Polarizability 16.216196 Å3 Polar Surface Area 26.3 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
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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