4-Chloroaniline CAS#: 106-47-8 • ChemWhat | Database of Chemicals & Biologicals

4-Chloroaniline CAS#: 106-47-8; ChemWhat Code: 78943

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Patent Information
Patent ID	Title	Publication Date
CN112321436	Method for synthesizing heteroatom-substituted aromatic compounds from styrene compounds	2021
CN110683969	Urea derivative and synthesis method thereof (by machine translation)	2020
CN110804035	Preparation method and application of tetrahydrobenzofuran Mannich base compound. (by machine translation)	2020

Appearance	White or milky white flake crystals
Solubility	0.3 g/100 mL (20 ºC)
Flash Point	120 ºC
Refractive index	1.5546

Refractive Index	Wavelength (Refractive Index), nm	Temperature (Refractive Index), °C
1.5512	656.3	100
1.5576	587.6	100
1.5744	486.1	100
1.5546	656.3	87.2
1.5779	486.1	87.2
1.5939	434	87.2

Description (Association (MCS))	Solvent (Association (MCS))	Temperature (Association (MCS)), °C	Partner (Association (MCS))
Formation constant of a complex	CHCl3	25	2C15H13Br2N4O(1-)*Ni(2+)
IR spectrum of the complex	CCl4	24.8	N,N-dimethyl-formamide
Stability constant of the complex with …	CCl4	24.85	N,N-dimethyl-formamide
Stability constant of the complex with …	CCl4	24.5	dimethyl sulfoxide
IR spectrum of the complex	CCl4	24.85	N,N,N,N,N,N-hexamethylphosphoric triamide
IR spectrum of the complex	solid	26.9	naphthalene
Stability constant of the complex with …	nitromethane	24.9	2,4,6-Trinitrophenol

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum	1H	chloroform-d1	400
Chemical shifts, Spectrum	13C	dimethylsulfoxide-d6	125
Spectrum	1H	water-d2
Chemical shifts	13C	chloroform-d1	100
Chemical shifts, Spectrum	1H	dichloromethane-d2

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Comment (IR Spectroscopy)
Bands	neat (no solvent, solid phase)
Spectrum	potassium bromide
ATR (attenuated total reflectance), Bands
Mid IR (MIR), Bands	potassium bromide
Bands	KBr	3470 – 3380 1/cm
Bands	CCl4	3486 – 1619 cm**(-1)
Spectrum	CCl4	3600 – 2000 cm**(-1), IR-Spektrum der deuterierten Verbindung.

Description (Mass Spectrometry)

high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum

gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum

electrospray ionisation (ESI), spectrum

gas chromatography mass spectrometry (GCMS), spectrum

electrospray ionisation (ESI), spectrum

CID (collision-induced dissociation), electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), spectrum

Description (UV/VIS Spectroscopy)	Solvent (UV/VIS Spectroscopy)	Absorption Maxima (UV/VIS), nm
Spectrum	water
Spectrum	H2O
Absorption maxima	methylcyclohexane	318.1
Absorption maxima	methylcyclohexane, dioxane	315.1
Absorption maxima	dioxane, methylcyclohexane	300.09, 244.08

Conditions	Yield
With potassium carbonate; ammonium hydroxide In methanol at 60℃; for 21h;	92%
With copper(ll) sulfate pentahydrate; ammonia; sodium hydroxide In water at 20℃; under 760.051 Torr; for 5h;	90%
With ammonium hydroxide; potassium nitrate In water at 20℃; for 2h; Electrochemical reaction; chemoselective reaction;	80%
With sodium hydroxide; hydroxylamine-O-sulfonic acid In water; acetonitrile at 100℃; for 0.25h; Microwave irradiation;	74%
With copper(I) oxide; ammonium hydroxide In water for 0.0833333h; Microwave irradiation;

Pictogram(s)
Signal	Danger
GHS Hazard Statements	H301: Toxic if swallowed [Danger Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H350: May cause cancer [Danger Carcinogenicity] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement Codes	P201, P202, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P302+P352, P304+P340, P308+P313, P311, P312, P321, P322, P330, P333+P313, P361, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

Transportation	Class 6.1; Packaging Group: II; UN Number: 2018
	Under the room temperature and away from light
HS Code	292142
Storage	Under the room temperature and away from light
Shelf Life	2 years
Market Price	USD

Use Pattern

4-Chloroaniline CAS#: 106-47-8 toxic

4-Chloroaniline CAS#: 106-47-8 carcinogenic


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Product Name	4-Chloroaniline
IUPAC Name	4-chloroaniline
Molecular Structure
CAS Registry Number	106-47-8
EINECS Number	No data available
MDL Number	MFCD00007835
Beilstein Registry Number	No data available
Synonyms	4-chloro-aniline, 4-chloroaniline, p-Chloroaniline
Molecular Formula	ClC₆H₄NH₂
Molecular Weight	127.57
InChI	InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChI Key	QSNSCYSYFYORTR-UHFFFAOYSA-N
Canonical SMILES	c1cc(ccc1N)Cl