Benzyl bromoacetate

CAT: 0127-OR10827-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR10827-01Size:100 g

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CAS Number

5437-45-6

Synonyms

Bromoacetic acid benzyl ester, Benzyl bromoethanoate

MDL Number

MFCD00000190

Purity

96%

Smiles

BrCC(=O)OCc1ccccc1

Chemical Information

Benzyl bromoacetate

CAS Number	5437-45-6
PubChem CID	62576
IUPAC Name	benzyl 2-bromoacetate
Molecular Formula	C9H9BrO2
Molecular Weight	229.07
XLogP	2.8
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)COC(=O)CBr

InChI

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

InChIKey

JHVLLYQQQYIWKX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5437-45-6

CID: 62576

Formula: C9H9BrO2

MW: 229.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	229.07
XLogP3	2.8
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

Catalog	Name
OR1028591-01	Trimethylsilyl Bromoacetate
OR1057582-01	Butyl 2-bromoacetate
BICL212	N-Hydroxysuccinimidyl bromoacetate
OR1040194-01	Neopentyl 2-bromoacetate
OR1584-01	Tert-Butyl bromoacetate
OR1011626-01	4-Nitrobenzyl Bromoacetate
OR1103133-01	Allyl 2-bromoacetate
OR42285-01	4-Nitrophenyl bromoacetate
OR1014962-01	Sodium 2-Bromoacetate
OR75082-01	Phenyl 2-bromoacetate