CAS 586-76-5 4-Bromobenzoic Acid - Materials / Alfa Chemistry

NAVIGATION

4-Bromobenzoic Acid

PRICE INQUIRY

Catalog Number

ACM586765-2

CAS Number

586-76-5

Product Name

4-Bromobenzoic Acid

Structure

Category

Liquid Crystal (LC) Building Blocks

Description

4-bromobenzoic acid appears as colorless to red crystals. (NTP, 1992)

IUPAC Name

4-bromobenzoic acid

Molecular Weight

201.02

Molecular Formula

C7H5BrO2

Canonical 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)

InChI Key

TUXYZHVUPGXXQG-UHFFFAOYSA-N

Melting Point

255 °C

Purity

>98.0%(GC)(T)

Solubility

2.98e-04 M

Appearance

White to Light yellow powder to crystal

Application

4-Bromobenzoic Acid, a white to light yellow crystalline powder, serves primarily as a versatile intermediate in various scientific and industrial applications. It is crucial for studying the metabolic pathways of bromobenzoic acids, particularly through high temperature liquid chromatography in rat hepatocytes. Moreover, it aids in detecting bromine-specific metabolites in rat urine and bile via inductively coupled plasma mass spectrometry. Beyond its research applications, 4-Bromobenzoic Acid is also essential in the synthesis of agrochemicals, pharmaceuticals, chemical intermediates, and liquid crystals. The compound features a single bromine substituent at the 4-position on the benzoic acid ring, which defines its chemical behavior and utility.

Complexity

128

Covalently-Bonded Unit Count

EC Number

209-581-7

Exact Mass

199.94729g/mol

Formal Charge

Hazard Statements

H302 : Harmful if swallowed.H315 : Causes skin irritation.H319 : Causes serious eye irritation.

Heavy Atom Count

Log P

2.86 (LogP)

MDL Number

MFCD00002529

Monoisotopic Mass

199.94729g/mol

NSC Number

17582

Precautionary Statements

P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.

Rotatable Bond Count

Signal Word

Warning

UNII

6992P6102O

Vapor Pressure

9.95e-06 mmHg

XLogP3

2.9

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