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106428-04-0 molecular structure
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methyl 3-fluoro-2-methoxybenzoate

ChemBase ID: 296847
Molecular Formular: C9H9FO3
Molecular Mass: 184.1643632
Monoisotopic Mass: 184.05357237
SMILES and InChIs

SMILES:
COc1c(cccc1F)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc(c1OC)F
InChI:
InChI=1S/C9H9FO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h3-5H,1-2H3
InChIKey:
PXGWESGJXYODOO-UHFFFAOYSA-N

Cite this record

CBID:296847 http://www.chembase.cn/molecule-296847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-fluoro-2-methoxybenzoate
IUPAC Traditional name
methyl 3-fluoro-2-methoxybenzoate
Synonyms
3-Fluoro-2-methoxybenzoic acid methyl ester
Methyl 3-fluoro-2-methoxybenzoate
3-氟-2-甲氧基苯甲酸甲酯
CAS Number
106428-04-0
MDL Number
MFCD09753133
PubChem SID
180682378
PubChem CID
19862628

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 19862628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9617535  LogD (pH = 7.4) 1.9617535 
Log P 1.9617535  Molar Refractivity 44.7629 cm3
Polarizability 17.02181 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4980 expand Show data source
TSCA Listed
expand Show data source
Purity
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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