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4-Nitroaniline

Catalog Number
ACM100016
Product Name
4-Nitroaniline
Structure
CAS
100-01-6
Category
Organic Non-Linear Optical (NLO) Materials
Description
P-nitroaniline, [solid] is a yellow solid with a mild odor. Sinks in water. (USCG, 1999);PelletsLargeCrystals; WetSolid;YELLOW CRYSTALS OR POWDER.;Bright yellow, crystalline powder with a slight ammonia-like odor.;Bright yellow, crystalline powder with a slight ammonia-like odor.
IUPAC Name
4-nitroaniline
Molecular Weight
138.12g/mol
Molecular Formula
C6H6N2O2;C6H6N2O2
SMILES
C1=CC(=CC=C1N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey
TYMLOMAKGOJONV-UHFFFAOYSA-N
Boiling Point
637 °F at 760 mm Hg (NTP, 1992);332.0 °C;332 °C (calculated);332 °C;630°F;630°F
Melting Point
298 °F (NTP, 1992);146.0 °C;146 °C;148 °C;295°F;295°F
Flash Point
390 °F (NTP, 1992);329 °F (OPEN CUP) (MOLTEN SOLID);199 °C (closed cup);199 °C;390°F;390°F
Density
1.44 at 68 °F (USCG, 1999);1.424 at 20 °C/4 °C;1.4 g/cm³;1.42;1.42
Solubility
less than 0.1 mg/mL at 70° F (NTP, 1992);0.01 M;Very soluble in methanol; soluble in ethanol, ether, acetone, chloroform, toluene; slightly soluble in benzene, deuterated DMSO;1 g/45 mL boiling water; 1 g/25 mL alcohol; 1 g/30 mL ether;0.08 g/100 g water at 18.5 °C.;In water, 390 ppm at 20 °C;In water, 724 mg/L at 25 °C;In water, 600 mg/L at 25 °C;In water, 728 mg/L at 30 °C;Solubility in water, g/100ml at 18.5 °C: 0.08;0.08%
EC Number
202-810-1
ICSC Number
0308
NSC Number
9797
RTECS Number
BY7000000
UN Number
1661;1661;1661;1661
Status
0
Color/Form
Pale yellow monoclinic crystals from water;Bright yellow powder;Bright yellow, crystalline powder.
Complexity
124
Formal Charge
0
Exact Mass
138.042927g/mol
Monoisotopic Mass
138.042927g/mol
Corrosivity
Will attack some forms of plastics, coatings, and rubber.
Heat of Vaporization
17,220.2 GCAL/GMOL
LogP
1.39 (LogP);log Kow = 1.39;2.66
XLogP3
1.4
MeSH Entry Terms
4-nitroaniline;4-nitroaniline monohydrochloride;4-nitroaniline sulfate (2:1);4-nitroaniline, mercury (2+) salt (2:1);p-nitroaniline;para-nitroaniline;paranitronaniline
UNII
1MRQ0QZG7G
Odor
Faint ammonia; slightly pungent;Odorless;Slight ammonia-like odor.
Other Experimental
Vapor Pressure = 1 mm Hg @ 142.4 °C;Ideal Gas Heat of Formation = 5.95X10+7 Joules/kmol;Liquid molar volume is 0.131 cu m/kmol (predicted);Heat of fusion at melting point = 21.2 kJ/mol;Forms water soluble salts with mineral acids;Henry's Law constant = 1.26X10-9 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 1.35X10-11 cu cm/molec-sec at 25 °C (est)
Vapor Density
4.77 (NTP, 1992) (Relative to Air);4.77 (air= 1);Relative vapor density (air = 1): 4.8;4.77
Vapor Pressure
0.0015 mm Hg at 68 °F ; 0.007 mm Hg at 86° F (NTP, 1992);3.20e-06 mmHg;3.2X10-6 mm Hg at 25 °C;Vapor pressure, Pa at 20 °C: 0.2;0.0015 mmHg;0.00002 mmHg
Covalently-Bonded Unit Count
1
Heavy Atom Count
10
Rotatable Bond Count
0
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