1-Bromopentan-2-one

CAT: 0926-AAA81771-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-AAA81771-01Size:0.25 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

817-71-0

MDL Number

MFCD18815510

Smiles

CCCC (=O) CBr

Molecular Formula

C5H9BrO

Molecular Weight

165.03 g/mol

Controlled

Chemical Information

1-Bromopentan-2-one

CAS Number	817-71-0
PubChem CID	10057869
IUPAC Name	1-bromopentan-2-one
Molecular Formula	C5H9BrO
Molecular Weight	165.03
XLogP	1.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	7
Formal Charge	0
Complexity	61

SMILES

CCCC(=O)CBr

InChI

InChI=1S/C5H9BrO/c1-2-3-5(7)4-6/h2-4H2,1H3

InChIKey

XNHTZBFSFZSWOO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 817-71-0

CID: 10057869

Formula: C5H9BrO

MW: 165.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.03
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	163.98368
Monoisotopic Mass	163.98368
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	61.1
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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