2-Bromo-3-nitrobenzoic acid

CAT: 0926-FB33689-01Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FB33689-01Size:50 g

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CAS Number

573-54-6

MDL Number

MFCD00074899

Smiles

C1=CC (=C (C (=C1) [N+] (=O) [O-]) Br) C (=O) O

Molecular Formula

C7H4BrNO4

Molecular Weight

246.02 g/mol

Controlled

Chemical Information

2-Bromo-3-nitrobenzoic acid

CAS Number	573-54-6
PubChem CID	68452
IUPAC Name	2-bromo-3-nitrobenzoic acid
Molecular Formula	C7H4BrNO4
Molecular Weight	246.01
XLogP	1.9
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])Br)C(=O)O

InChI

InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

InChIKey

WTDJEGSXLFHZPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 573-54-6

CID: 68452

Formula: C7H4BrNO4

MW: 246.01

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.01
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	244.93237
Monoisotopic Mass	244.93237
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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
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FB38392-01	3-Bromo-5-nitrobenzoic acid
FB67835-01	3-Bromo-4-nitrobenzoic acid
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ICA58007-01	2-Amino-5-bromo-3-nitrobenzoic acid
KCA54188	5-Bromo-2-chloro-3-nitrobenzoic acid