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17054-26-1 molecular structure
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methyl 3-(benzyloxy)-4-bromobenzoate

ChemBase ID: 92775
Molecular Formular: C15H13BrO3
Molecular Mass: 321.16592
Monoisotopic Mass: 320.00480628
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)Br)OCc1ccccc1)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)OCc1ccccc1)Br
InChI:
InChI=1S/C15H13BrO3/c1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey:
TWPVBFXEQDHUPX-UHFFFAOYSA-N

Cite this record

CBID:92775 http://www.chembase.cn/molecule-92775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(benzyloxy)-4-bromobenzoate
IUPAC Traditional name
methyl 3-(benzyloxy)-4-bromobenzoate
Synonyms
Methyl 3-(benzyloxy)-4-bromobenzoate 98%
CAS Number
17054-26-1
MDL Number
MFCD08436016
PubChem SID
162079473
PubChem CID
25306955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 25306955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3122773  LogD (pH = 7.4) 4.3122773 
Log P 4.3122773  Molar Refractivity 76.7819 cm3
Polarizability 29.623096 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
81-83°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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