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26496-94-6 molecular structure
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ethyl 4-(bromomethyl)benzoate

ChemBase ID: 87235
Molecular Formular: C10H11BrO2
Molecular Mass: 243.09714
Monoisotopic Mass: 241.99424159
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)CBr)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1)CBr
InChI:
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
InChIKey:
TWQLMAJROCNXEA-UHFFFAOYSA-N

Cite this record

CBID:87235 http://www.chembase.cn/molecule-87235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(bromomethyl)benzoate
IUPAC Traditional name
ethyl 4-(bromomethyl)benzoate
Synonyms
4-(Ethoxycarbonyl)benzyl bromide
alpha-Bromo-4-(ethoxycarbonyl)toluene
Ethyl 4-(bromomethyl)benzoate
4-(Bromomethyl)benzoic acid ethyl ester
4-Ethoxycarbonylbenzyl bromide
Ethyl 4-(bromomethyl)benzoate
4-(溴甲基)苯甲酸乙酯
CAS Number
26496-94-6
EC Number
000-000-0
MDL Number
MFCD03791307
Beilstein Number
1869569
PubChem SID
162074351
PubChem CID
954261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 954261 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 21.14978 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-33°C expand Show data source
28-33°C expand Show data source
Boiling Point
145°C/5mm expand Show data source
145°C/5mm expand Show data source
Refractive Index
1.5494 expand Show data source
Storage Warning
Corrosive/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
UN1759 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34-50/53 expand Show data source
Safety Statements
20-26-36/37/39-45-57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H314-H318-H400-H410 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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