4-Bromobenzoic acid

CAT: 0063-37671652-100gSize: 100 gDry Ice: NoHazardous: No

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CAT#:0063-37671652-100gSize:100 g

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CAS Number

586-76-5

Molecular Formula

BrC6H4CO2H

Molecular Weight

201.02

Formulation

BrC6H4CO2H

Chemical Information

4-Bromobenzoic acid

4-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 4-position.

CAS Number	586-76-5
PubChem CID	11464
IUPAC Name	4-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	128

SMILES

C1=CC(=CC=C1C(=O)O)Br

InChI

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

InChIKey

TUXYZHVUPGXXQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 586-76-5

CID: 11464

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	128
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
TRC-B680300-100G	4-Bromobenzoic Acid
TMIH-0054-01	4-Bromobenzoic acid-d4
1021280 100	4-Bromobenzoic acid For Synthesis
HY-W003093-01	2-Amino-4-bromobenzoic acid
HY-W008472-01	4-Amino-3-bromobenzoic acid
424017-01	3-Benzyloxy-4-bromobenzoic acid
414037-01	2- (Benzyloxy) -4-bromobenzoic acid
004635	4-Bromobenzoic Acid Methyl Ester
OR1060552-01	3-Acetyl-4-bromobenzoic acid
0486D 00250	4-Bromobenzoic Acid 98% For Synthesis