CAS 99-09-2 3-Nitroaniline - Materials / Alfa Chemistry

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Organic Non-Linear Optical (NLO) Materials

3-Nitroaniline

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Catalog Number

ACM99092

Product Name

3-Nitroaniline

Structure

CAS

99-09-2

Category

Organic Non-Linear Optical (NLO) Materials

Description

Alfa Chemistry offers high-purity 3-Nitroaniline products for various research purposes. Please contact us by email if you do not find the specification you are looking for on this page.

IUPAC Name

3-nitroaniline

Molecular Weight

138.13

Molecular Formula

C6H6N2O2

Canonical SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])N

InChI

InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

InChI Key

XJCVRTZCHMZPBD-UHFFFAOYSA-N

Boiling Point

581 to 585 °F at 760 mm Hg (decomposes) (NTP, 1992);306.0 °C;306 °C, decomposes

Melting Point

112.0 to 114.0 °C

Purity

>98.0%(GC)

Density

0.9011 at 77 °F (NTP, 1992);0.9011 at 25 °C/4 °C;1.4 g/cm³

Solubility

Insoluble in water Degree of solubility in water 0.89 g/l 25 °C Soluble in Alcohol,Acetone,Ether

Appearance

White to Yellow to Orange powder to crystal

Application

Nonlinear optical materials may be important for large-capacity communications, because further application of this material may provide a device in an all optical system.

Color/Form

Yellow crystals from water;YELLOW RHOMBIC NEEDLES

Complexity

132

Covalently-Bonded Unit Count

EC Number

202-729-1

Exact Mass

138.042927g/mol

Features And Benefits

Nonlinear optical materials efficiently exhibit nonlinear optical phenomena, which are conversion of light wavelength, amplification of light, and conversion of the refractive index depending on optical intensity.

Formal Charge

Heat of Vaporization

108 kJ/mol

Heavy Atom Count

ICSC Number

0307

Log P

1.37 (LogP);log Kow = 1.37;1.37

MDL Number

MFCD00007782

MeSH Entry Terms

3-NA, aniline;3-nitroaniline

Monoisotopic Mass

138.042927g/mol

NSC Number

9574

Odor

Burning sweet odor

Other Experimental

Heat of fusion at melting point = 23.6 kJ/mol;Forms water-soluble salts with mineral acids;Henry's Law constant = 7.91X10-9 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 9.41X10-12 cu cm/molec-sec at 25 °C (est)

Rotatable Bond Count

RTECS Number

BY6825000

Storage Conditions

Store at room temperature and dry

UNII

CM50SM561T

UN Number

1661;1661

Vapor Pressure

1 mm Hg at 246.7 °F ; 760 mm Hg at 582.3° F (NTP, 1992);9.56e-05 mmHg;9.56X10-5 mm Hg at 25 °C;Vapor pressure, Pa at 25 °C: 0.005

XLogP3