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24398-88-7 molecular structure
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ethyl 3-bromobenzoate

ChemBase ID: 89067
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)Br)OCC
Canonical SMILES:
CCOC(=O)c1cccc(c1)Br
InChI:
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey:
QAUASTLEZAPQTB-UHFFFAOYSA-N

Cite this record

CBID:89067 http://www.chembase.cn/molecule-89067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-bromobenzoate
IUPAC Traditional name
ethyl 3-bromobenzoate
Synonyms
3-Bromobenzoic acid ethyl ester
3-(Ethoxycarbonyl)bromobenzene
Ethyl 3-bromobenzoate
Ethyl 3-bromobenzoate
3-溴苯甲酸乙酯
CAS Number
24398-88-7
EC Number
246-223-9
MDL Number
MFCD00013529
Beilstein Number
1867121
PubChem SID
162075953
24860350
PubChem CID
90488

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 19.429956 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
130-131 °C/12 mmHg(lit.) expand Show data source
130-131°C/12mm expand Show data source
261°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>113°C expand Show data source
>235.4 °F expand Show data source
Density
1.430 expand Show data source
1.431 expand Show data source
1.431 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.541 expand Show data source
1.5430 expand Show data source
n20/D 1.541(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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 - 335819 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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