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5798-75-4 molecular structure
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ethyl 4-bromobenzoate

ChemBase ID: 69900
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Br)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey:
XZIAFENWXIQIKR-UHFFFAOYSA-N

Cite this record

CBID:69900 http://www.chembase.cn/molecule-69900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-bromobenzoate
IUPAC Traditional name
ethyl 4-bromobenzoate
Synonyms
4-Bromobenzoic acid ethyl ester
Ethyl 4-bromobenzoate
Ethyl 4-bromobenzoate 99+%
Ethyl 4-bromobenzoate
4-溴苯甲酸乙酯
CAS Number
5798-75-4
EC Number
227-347-2
MDL Number
MFCD00016329
Beilstein Number
1867129
Merck Index
141408
PubChem SID
24862216
162035625
PubChem CID
22043

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1022835  LogD (pH = 7.4) 3.1022835 
Log P 3.1022835  Molar Refractivity 50.4547 cm3
Polarizability 19.429756 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)
Boiling Point
131 °C/14 mmHg(lit.) expand Show data source
262-264°C expand Show data source
262-264°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.403 expand Show data source
1.403 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5460 expand Show data source
n20/D 1.544(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
BrC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 363774 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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