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Ethyl 4-bromobenzoate

CAT: 0926-FE70444-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-FE70444-01Size:100 g
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CAS Number
5798-75-4
MDL Number
MFCD00016329
Smiles
CCOC (=O) C1=CC=C (C=C1) Br
Molecular Formula
C9H9BrO2
Molecular Weight
229.07 g/mol
Controlled
No

Chemical Information

Ethyl 4-bromobenzoate
CAS Number5798-75-4
PubChem CID22043
IUPAC Nameethyl 4-bromobenzoate
Molecular FormulaC9H9BrO2
Molecular Weight229.07
XLogP3.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
CCOC(=O)C1=CC=C(C=C1)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
Chemical Structure
2D Structure
2D structure of Ethyl 4-bromobenzoate
CAS: 5798-75-4
CID: 22043
Formula: C9H9BrO2
MW: 229.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.07
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass227.97859
Monoisotopic Mass227.97859
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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