CAS 106-40-1 4-Bromoaniline - Materials / Alfa Chemistry

NAVIGATION

4-Bromoaniline

PRICE INQUIRY

Catalog Number

ACM106401

CAS Number

106-40-1

Product Name

4-Bromoaniline

Structure

Category

Liquid Crystal (LC) Building Blocks

Synonyms

4-Bromobenzenamine

Description

P-bromoaniline is a brown solid with a sweet odor. (NTP, 1992);COLOURLESS CRYSTALS.

IUPAC Name

4-bromoaniline

Molecular Weight

172.02

Molecular Formula

C6H6BrN

Canonical SMILES

C1=CC(=CC=C1N)Br

InChI

InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

InChI Key

WDFQBORIUYODSI-UHFFFAOYSA-N

Boiling Point

Decomposes (NTP, 1992);219.7 °C;223 °C

Melting Point

151.5 °F (NTP, 1992);66.4 °C;66-66.5 °C;66 °C

Density

1.497 at 212 °F (NTP, 1992);1.4970 at 99.6 °C/4 °C;Relative density (water = 1): 1.5 (100 °C)

Solubility

less than 1 mg/mL at 73° F (NTP, 1992);Very soluble in alcohol and ether; insoluble in cold water;Solubility in water: poor

Application

4-Bromoaniline, presented as gray-brown crystals with a distinctive odor, serves as a crucial building block in the synthesis of pharmaceutical and organic compounds. It plays a vital role in the preparation of azo dyes and is utilized in reactions with formaldehyde to create dihydroquinazolines. Additionally, this compound acts as an intermediary in producing chemicals like metobromuron, a herbicide, and resorantel, an antiparasitic agent. Composed of a hydrophobic benzene ring and an amino group, 4-bromoaniline functions as a mild base when dissolved in water, and its structure enhances the stability of PSCs while aiding the transport of substances. Notably, care must be taken during its handling, as heating or combustion can release harmful fumes containing hydrogen bromide and nitrogen oxides.

Color/Form

Bipyramidal rhombic crystals, needles from 60% alcohol;Colorless crystals

Complexity

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

203-393-9

Exact Mass

170.9683

Formal Charge

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

1226

Isotope Atom Count

Log P

2.26 (LogP);log Kow = 2.26;2.26

MeSH Entry Terms

4-bromoaniline;4-bromoaniline conjugate acid;4-bromoaniline hydrochloride;4-bromoaniline monophosphate salt;p-bromoaniline

Monoisotopic Mass

170.9683

NSC Number

7085

Other Experimental

BP: decomposes;Dissociation constant pKb = 10.28 at 25 °C (also reported as 9.98);Aqueous solutions of 4-bromoaniline are slightly alkaline;IR: 5758 (Coblentz Society Spectral Collection) /3-Bromoaniline/;UV: 6-68 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /3-Bromoaniline/;1H NMR: 17190 (Sadtler Research Laboratories Spectral Collection) /3-Bromoaniline/;MASS: 58930 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version) /3-Bromoaniline/;IR: 9779 (Sadtler Research Laboratories Prism Collection) /2-Bromoaniline/;UV: 6-68 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /2-Bromoaniline/;1H NMR: 17165 (Sadtler Research Laboratories Spectral Collection) /2-Bromoaniline/;MASS: 58937 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version) /2-Bromoaniline/;Henry's Law constant = 9.1X10-7 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 3.1X10-11 cu cm/molecule-sec at 25 °C (est)

Rotatable Bond Count

RTECS Number

BW9280000

Topological Polar Surface Area

26 Å²

UNII

0RR61TC330

UN Number

2811

Vapor Density

5.9 (Air = 1);Relative vapor density (air = 1): 5.9

Vapor Pressure