2-Bromoethyl benzoate

CAT: 0127-OR937654Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR937654Size:1 Each

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CAS Number

939-54-8

MDL Number

MFCD00059462

Purity

97%

Smiles

BrCCOC(=O)c1ccccc1

Chemical Information

2-Bromoethyl Benzoate

CAS Number	939-54-8
PubChem CID	523090
IUPAC Name	2-bromoethyl benzoate
Molecular Formula	C9H9BrO2
Molecular Weight	229.07
XLogP	2.6
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	141

SMILES

C1=CC=C(C=C1)C(=O)OCCBr

InChI

InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

KNBBDZULQFKSIE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 939-54-8

CID: 523090

Formula: C9H9BrO2

MW: 229.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	229.07
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	227.97859
Monoisotopic Mass	227.97859
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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