2-Acetyl-3-bromopyridine

CAT: 0127-OR52783-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR52783-01Size:1 g

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CAS Number

111043-09-5

MDL Number

MFCD18257141

Purity

99.5%

Smiles

CC(=O)c1ncccc1Br

Chemical Information

1-(3-Bromopyridin-2-yl)ethan-1-one

CAS Number	111043-09-5
PubChem CID	15439077
IUPAC Name	1-(3-bromo-2-pyridinyl)ethanone
Molecular Formula	C7H6BrNO
Molecular Weight	200.03
XLogP	1.6
Topological Polar Surface Area	30
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	138

SMILES

CC(=O)C1=C(C=CC=N1)Br

InChI

InChI=1S/C7H6BrNO/c1-5(10)7-6(8)3-2-4-9-7/h2-4H,1H3

InChIKey

SMOWKFOTFNHSBT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 111043-09-5

CID: 15439077

Formula: C7H6BrNO

MW: 200.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.03
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	198.96328
Monoisotopic Mass	198.96328
Topological Polar Surface Area	30 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	138
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
OR18830-01	3-Acetyl-2-bromopyridine
OR12051-01	2-Acetyl-6-bromopyridine
OR14930-01	5-Acetyl-2-bromopyridine
OR345090-01	3-Acetyl-5-bromopyridine
OR51752-01	2-Acetyl-5-bromopyridine
OR52784-01	4-Acetyl-3-bromopyridine
OR2646	4-Acetyl-2-bromopyridine hydrobromide
OR59810-01	2-Amino-3-bromopyridine
OR2264-01	3-Amino-2-bromopyridine
OR3272-01	3-Bromopyridine-2-carboxaldehyde