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138786-65-9 molecular structure
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methyl 2-(bromomethyl)-5-fluorobenzoate

ChemBase ID: 118526
Molecular Formular: C9H8BrFO2
Molecular Mass: 247.0610232
Monoisotopic Mass: 245.96916972
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(ccc(c1)F)CBr
Canonical SMILES:
COC(=O)c1cc(F)ccc1CBr
InChI:
InChI=1S/C9H8BrFO2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey:
MWSNENBHAODEGV-UHFFFAOYSA-N

Cite this record

CBID:118526 http://www.chembase.cn/molecule-118526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(bromomethyl)-5-fluorobenzoate
IUPAC Traditional name
methyl 2-(bromomethyl)-5-fluorobenzoate
Synonyms
methyl 2-(bromomethyl)-5-fluorobenzoate
METHYL 2-BROMOMETHYL-5-FLUORO-BENZOATE
CAS Number
138786-65-9
MDL Number
MFCD04114323
PubChem SID
162099110
PubChem CID
15155455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15155455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.892162  LogD (pH = 7.4) 2.892162 
Log P 2.892162  Molar Refractivity 51.1501 cm3
Polarizability 19.189873 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
41 - 43°C expand Show data source
Partition Coefficient
2.967 expand Show data source
Hydrophobicity(logP)
3.036 expand Show data source
Purity
95% expand Show data source
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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