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

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