CAS No.3863-11-4,3,4-Difluoroaniline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3863-11-4
Name:	3,4-Difluoroaniline
Article Data:	22

Formula:	C₆H₅F₂N
Molecular Weight:	129.109
Synonyms:	4-12-00-01113 (Beilstein Handbook Reference);Aniline, 3,4-difluoro- (6CI);3,4-Difluorobenzenamine;Benzenamine, 3,4-difluoro-;3,4-Difluoro-phenylamine;
EINECS:	223-381-7
Density:	1.289 g/cm³
Melting Point:	22 °C
Boiling Point:	205 °C at 760 mmHg
Flash Point:	85 °C
Solubility:	slightly soluble in water
Appearance:	clear yellow to straw liquid after melting
Hazard Symbols:	Xn,Xi
Risk Codes:	22-36/37/38-20/21/22
Safety:	26-36-36/37/39
Transport Information:	UN 2941 6.1/PG 3
PSA:	26.02000
LogP:	2.12820

Synthetic route

: 1321455-41-7
1-tert-butyl-N-(3,4-difluorophenyl)-1,1-dimethylsilanamine

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With silica gel In ethanol; water at 20℃; for 2h;	100%

: 369-34-6
3,4-difluoronitrobenzene

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With sodium tetrahydroborate; water at 0 - 20℃; for 4h;	95%
With palladium on activated charcoal; hydrogen In toluene at 25 - 35℃; under 1500.15 - 4500.45 Torr; Autoclave;	93.8%
With cyclohexa-1,4-diene; 5%-palladium/activated carbon In methanol at 120℃; for 0.0833333h; Microwave irradiation;	82%

: 369-34-6
3,4-difluoronitrobenzene

: 7439-89-6
iron

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With hydrogenchloride In methanol	86%

: 250372-11-3
(3,4-difluoro-phenyl)-carbamic acid benzyl ester

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate; nickel(II) chloride hexahydrate at 20℃; for 0.25h; chemoselective reaction;	83%

: 85118-04-3
(3,4-difluoro-phenyl)-amide

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With potassium hydroxide; bromine In water at 0 - 88℃; for 1h;	65%

: 371-40-4
4-fluoroaniline

A: 367-25-9
2,4-difluorophenylamine

B: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid; fluorine at 20℃; Title compound not separated from byproducts;

: 62-53-3
aniline

α-chloro-propionic acid amide: α-chloro-propionic acid amide

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: F2; TfOH / 20 °C 2: F2; TfOH / 20 °C View Scheme

: 367-11-3
ortho-difluorobenzene

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: HNO3, H2SO4 2: Fe, HCl View Scheme

: 5216-25-1
4-chlorotrichloromethylbenzene

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: chlorosulfuric acid / 1) 120 deg C, 1 h 2) 150 deg C, 2 h 2: 94 percent / SOCl2 / benzene / 8 h / Heating 3: 71 percent / KF, Ph4PBr / acetonitrile / 16 h / Heating 4: 45 percent / KF, PPh4Br / tetrahydrothiophene 1,1-dioxide; toluene / 210 °C / 270 Torr 5: 82 percent / 25 aq. NH3 / H2O / 2 h 6: 65 percent / Br2, aq. KOH / H2O / 1 h / 0 - 88 °C View Scheme

: 2494-79-3
4-chloro-3-(chlorosulfonyl)benzoic acid

: 3863-11-4
3,4-difluoroaniline

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 94 percent / SOCl2 / benzene / 8 h / Heating 2: 71 percent / KF, Ph4PBr / acetonitrile / 16 h / Heating 3: 45 percent / KF, PPh4Br / tetrahydrothiophene 1,1-dioxide; toluene / 210 °C / 270 Torr 4: 82 percent / 25 aq. NH3 / H2O / 2 h 5: 65 percent / Br2, aq. KOH / H2O / 1 h / 0 - 88 °C View Scheme

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Specification

The IUPAC name of this chemical is 3,4-difluoroaniline. With the CAS registry number 3863-11-4 and EINECS 223-381-7, it is also named as Benzenamine, 3,4-difluoro-. The product's categories are Fluorobenzene Series; Anilines, Aromatic Amines and Nitro Compounds; Anilines, Amides & Amines; Fluorine Compounds; Amines; C2 to C6; Nitrogen Compounds. It is clear yellow to straw liquid after melting, which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.16; (6)ACD/BCF (pH 7.4): 8.27; (7)ACD/KOC (pH 5.5): 155.76; (8)ACD/KOC (pH 7.4): 157.89; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 30.47 cm³; (14)Molar Volume: 100.1 cm³; (15)Polarizability: 12.08×10^-24 cm³; (16)Surface Tension: 37.2 dyne/cm; (17)Enthalpy of Vaporization: 44.12 kJ/mol; (18)Vapour Pressure: 0.256 mmHg at 25°C; (19)Exact Mass: 129.039006; (20)MonoIsotopic Mass: 129.039006; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 9; (23)Complexity: 97.1.

Preparation of 3,4-Difluoroaniline: It can be obtained by 1,2-difluoro-4-nitro-benzene. This reaction needs reagents In, aq. HCl and solvent tetrahydrofuran at temperature of 20 °C. The reaction time is 0.5 hours. The yield is 75%.

Uses of 3,4-Difluoroaniline: It is used as pharmaceutical intermediate. It also can react with acetic acid anhydride to get acetic acid-(3,4-difluoro-anilide). The reaction reacts at 20 °C for 30 min.. The yield is 95%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(N)cc1F
2. InChI:InChI=1/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
3. InChIKey:AXNUZKSSQHTNPZ-UHFFFAOYAH

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	260mg/kg (260mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
rat	LC50	inhalation	10720mg/m³ (10720mg/m³)	SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.
rat	LD50	oral	340mg/kg (340mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993.