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7115-91-5 molecular structure
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ethyl 2-(bromomethyl)benzoate

ChemBase ID: 91018
Molecular Formular: C10H11BrO2
Molecular Mass: 243.09714
Monoisotopic Mass: 241.99424159
SMILES and InChIs

SMILES:
O(C(=O)c1c(cccc1)CBr)CC
Canonical SMILES:
CCOC(=O)c1ccccc1CBr
InChI:
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
InChIKey:
RDEWTAHSEKSPPT-UHFFFAOYSA-N

Cite this record

CBID:91018 http://www.chembase.cn/molecule-91018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(bromomethyl)benzoate
IUPAC Traditional name
ethyl 2-(bromomethyl)benzoate
Synonyms
2-(Ethoxycarbonyl)benzyl bromide
Ethyl 2-(bromomethyl)benzoate 97%
CAS Number
7115-91-5
MDL Number
MFCD08235262
PubChem SID
162077722
PubChem CID
11032082

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 11032082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1062682  LogD (pH = 7.4) 3.1062682 
Log P 3.1062682  Molar Refractivity 55.6823 cm3
Polarizability 21.150095 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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