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Isopropyl bromoacetate

CAT: 0572-TRC-I874635-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I874635-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29921-57-1
Synonyms
Propan-2-yl-2-bromoacetate; Acetic acid, 2-bromo-1-methylethyl ester
Hazard Statement
No Data Available
Smiles
CC(C)OC(=O)CBr
Molecular Formula
C5H9BrO2
Molecular Weight
181.03
Shipping Conditions
Room Temperature

Chemical Information

Isopropyl bromoacetate
CAS Number29921-57-1
PubChem CID121593
IUPAC Namepropan-2-yl 2-bromoacetate
Molecular FormulaC5H9BrO2
Molecular Weight181.03
XLogP1.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity80
SMILES
CC(C)OC(=O)CBr
InChI
InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
InChIKey
JCWLEWKPXYZHGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl bromoacetate
CAS: 29921-57-1
CID: 121593
Formula: C5H9BrO2
MW: 181.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.03
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass179.97859
Monoisotopic Mass179.97859
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity80.5
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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