Name: (3-Aminophenyl)phosphonic acid
SKU: 5427-30-5

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Basic Information

Molecular Structure:
CAS No.:	5427-30-5
Name:	(3-Aminophenyl)phosphonic acid
Article Data:	13

Formula:	C₆H₈NO₃P
Molecular Weight:	173.108
Synonyms:	Phosphonicacid, (3-aminophenyl)- (9CI);Phosphonic acid, (m-aminophenyl)- (6CI,7CI,8CI);(3-Aminophenyl)phosphonic acid;(m-Aminophenyl)phosphonic acid;1-Aminobenzene-3-phosphonic acid;3-Aminobenzenephosphonic acid;3-Phosphonoaniline;Aniline-3-phosphonic acid;NSC 13007;m-Aminobenzenephosphonic acid;
EINECS:	226-577-0
Density:	1.51 g/cm³
Boiling Point:	463.2 °C at 760 mmHg
Flash Point:	233.9 °C
PSA:	93.36000
LogP:	0.65300

Synthetic route

: 89277-85-0
(3-aminophenyl)phosphonate de diethyle

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
With hydrogenchloride In water for 12h; Heating;	99%

: 5337-19-9
(m-nitrophenyl)phosphonic acid

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
aluminum nickel; palladium(II) chloride In water	85%
With hydrazine hydrate; nickel In ethanol; isopropyl alcohol for 4h; Heating;	73%
With hydrogen; palladium on activated charcoal In methanol for 6h;	56%

: 1571-33-1
phenylphosphonate

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
(i) NO2/HNO3, (ii) aq. NaOH, Na2S; Multistep reaction;
Multi-step reaction with 2 steps 1: 42 percent / HNO3; H2SO4 / 2 h / 0 °C 2: 56 percent / H2 / Pd/C / methanol / 6 h View Scheme
Multi-step reaction with 2 steps 1: nitric acid / 0 °C 2: ammonium sulfide View Scheme

: 5337-19-9
(m-nitrophenyl)phosphonic acid

ammonium sulfide: ammonium sulfide

: 5427-30-5
m-aminophenylphosphonic acid

: 5337-19-9
(m-nitrophenyl)phosphonic acid

sodium amalgam: sodium amalgam

: 5427-30-5
m-aminophenylphosphonic acid

: 7647-01-0
hydrogenchloride

: 5337-19-9
(m-nitrophenyl)phosphonic acid

tin: tin

: 5427-30-5
m-aminophenylphosphonic acid

...Expand

: 626-01-7
3-Iodoaniline

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / NaH / tetrahydrofuran; acetonitrile / 2.5 h / 25 °C / Irradiation 2: 99 percent / 8M HCl / H2O / 12 h / Heating View Scheme

: 4895-65-2
phenyltetrachlorophosphorane

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: water 2: nitric acid / 0 °C 3: ammonium sulfide View Scheme

: 644-97-3
Dichlorophenylphosphine

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: chlorine 2: water 3: nitric acid / 0 °C 4: ammonium sulfide View Scheme

: 71-43-2
benzene

: 5427-30-5
m-aminophenylphosphonic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: phosphorus trichloride 2: chlorine 3: water 4: nitric acid / 0 °C 5: ammonium sulfide View Scheme

Downstream Products

33733-31-2

7664-38-2

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Specification

The (3-Aminophenyl)phosphonic acid, with the cas registry number 5427-30-5 and EINECS registry number 226-577-0, is also called 3-Phosphonoaniline. And the molecular formula of the chemical is C₆H₈NO₃P.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.97; (4)ACD/LogD (pH 7.4): -4.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.58 Å²; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 40.17 cm³; (15)Molar Volume: 114.5 cm³; (16)Polarizability: 15.92×10^-24cm³; (17)Surface Tension: 74.8 dyne/cm; (18)Density: 1.51 g/cm³; (19)Flash Point: 233.9 °C; (20)Enthalpy of Vaporization: 76.32 kJ/mol; (21)Boiling Point: 463.2 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-09 mmHg at 25°C.

Preparation of (3-Aminophenyl)phosphonic acid: This chemical can be prepared by (3-nitro-phenyl)-phosphonic acid. The reaction will need reagent hydrazine hydrate, catalyst Raney nickel, and the menstruum propan-2-ol and ethanol. The reaction time is 4 hours with heating, and the yield is about 73%.

Uses of (3-Aminophenyl)phosphonic acid: It can react with 1-amino-4-bromo-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid to produce 1-amino-2-sulfo-4-(m-phosphonoanilino)anthraquinone. This reaction will need reagent NaHCO₃, Na₂CO₃ and CuCl, and the menstruum H₂O. The reaction time is 20 hours with temperature of 70°C, and the yield is about 56.5%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)c1cccc(N)c1
(2)InChI: InChI=1/C6H8NO3P/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
(3)InChIKey: MZZQBSHNCYWSTL-UHFFFAOYAE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	1gm/kg (1000mg/kg)		Antibiotics and Chemotherapy Vol. 3, Pg. 256, 1953.