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38399-65-4 molecular structure
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methyl 2-[2-(bromomethyl)phenyl]benzoate

ChemBase ID: 288457
Molecular Formular: C15H13BrO2
Molecular Mass: 305.16652
Monoisotopic Mass: 304.00989166
SMILES and InChIs

SMILES:
O=C(c1ccccc1c1ccccc1CBr)OC
Canonical SMILES:
COC(=O)c1ccccc1c1ccccc1CBr
InChI:
InChI=1S/C15H13BrO2/c1-18-15(17)14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-16/h2-9H,10H2,1H3
InChIKey:
WPLRHUGEKOPRMA-UHFFFAOYSA-N

Cite this record

CBID:288457 http://www.chembase.cn/molecule-288457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[2-(bromomethyl)phenyl]benzoate
IUPAC Traditional name
methyl 2-[2-(bromomethyl)phenyl]benzoate
Synonyms
Methyl 2'-(bromomethyl)-[1,1'-biphenyl]-2-carboxylate
CAS Number
38399-65-4
MDL Number
MFCD09751280
PubChem SID
180673988
PubChem CID
46735172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD20580 Please log in.
Data Source Data ID
PubChem 46735172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3966856  LogD (pH = 7.4) 4.3966856 
Log P 4.3966856  Molar Refractivity 76.0699 cm3
Polarizability 30.102398 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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