3-Bromobenzoic acid

CAT: 0063-19015292Size: 100 gDry Ice: NoHazardous: No

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CAT#:0063-19015292Size:100 g

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CAS Number

585-76-2

Chemical Information

3-Bromobenzoic acid

3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.

CAS Number	585-76-2
PubChem CID	11456
IUPAC Name	3-bromobenzoic acid
Molecular Formula	C7H5BrO2
Molecular Weight	201.02
XLogP	2.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	136

SMILES

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

InChI

InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChIKey

VOIZNVUXCQLQHS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 585-76-2

CID: 11456

Formula: C7H5BrO2

MW: 201.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.02
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	199.94729
Monoisotopic Mass	199.94729
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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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