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3-Bromobutyric Acid

CAT: 0572-TRC-B282935-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B282935-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2623-86-1
Hazard Statement
No Data Available
Smiles
CC(Br)CC(=O)O
Molecular Formula
C4 H7 Br O2
Molecular Weight
167.001
InChI
InChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
Additionnal Information
IUPAC name: 3-bromobutanoic acid
Shipping Conditions
Room Temperature

Chemical Information

3-Bromobutanoic acid
CAS Number2623-86-1
PubChem CID102860
IUPAC Name3-bromobutanoic acid
Molecular FormulaC4H7BrO2
Molecular Weight167.00
XLogP0.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity72
SMILES
CC(CC(=O)O)Br
InChI
InChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKey
HAIUIAZIUDPZIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromobutanoic acid
CAS: 2623-86-1
CID: 102860
Formula: C4H7BrO2
MW: 167.00
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.00
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass165.96294
Monoisotopic Mass165.96294
Topological Polar Surface Area37.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity72.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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