CAS No.122590-77-6,4-AZIDO-2,3,5,6-TETRAFLUOROBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122590-77-6
Name:	4-AZIDO-2,3,5,6-TETRAFLUOROBENZOIC ACID
Article Data:	22

Formula:	C₇HF₄N₃O₂
Molecular Weight:	235.097
Synonyms:	4-Azido-2,3,5,6-tetrafluorobenzoicacid;2,3,5,6-Tetrafluoro-4-azidobenzoic acid;
Melting Point:	140-141 °C
Appearance:	Colourless solid
Hazard Symbols:	F,Xi
Risk Codes:	11-36/37/38
Safety:	26
PSA:	87.05000
LogP:	2.33576

Synthetic route

: 122590-75-4
methyl 4-azidotetrafluorobenzoate

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water at 25℃;	98%
With sodium hydroxide In methanol at 25℃; Hydrolysis;	98%
With water; sodium hydroxide In methanol at 20℃; for 25h;	96%

: 944-43-4
4-amino-2,3,5,6-tetrafluorobenzoic acid

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Stage #1: 4-amino-2,3,5,6-tetrafluorobenzoic acid With sodium nitrite In trifluoroacetic acid for 1h; Stage #2: With sodium azide In diethyl ether for 2h; Further stages.;	95%
Stage #1: 4-amino-2,3,5,6-tetrafluorobenzoic acid With sulfuric acid; sodium nitrite In water at 0℃; for 0.666667h; Stage #2: With sodium azide In water at 20℃; for 1h;	80%
With sodium azide; sodium nitrite 1.) TFA, 0 deg C, 0.5 h; 2.) Et2O, 1 h; Yield given. Multistep reaction;
Stage #1: 4-amino-2,3,5,6-tetrafluorobenzoic acid With hydrogenchloride; sodium nitrite In water at 0℃; Stage #2: With sodium azide at 0℃;

: 122616-98-2
4-azidotetrafluorobenzamide

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
With sodium peroxide In water at 50℃; for 42h;	64%

: 126695-58-7
succinimidyl 4-azido-2,3,5,6-tetrafluorobenzoate

: 58066-85-6
hexadecylphosphocholine

A: phosphoric acid 2-(4-azido-2,3,5,6-tetrafluoro-benzoylamino)-ethyl ester hexadecyl ester

B: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Title compound not separated from byproducts;

...Expand

: 36629-42-2
methyl pentafluorobenzoate

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / NaN3 / acetone; H2O / 16 h / Heating 2: 98 percent / aq. NaOH / methanol / 25 °C View Scheme
Multi-step reaction with 2 steps 1: 87 percent / sodium azide / acetone; H2O / 7 h / Heating 2: 95 percent / NaOH / H2O; methanol / 8 h / 25 °C View Scheme
Multi-step reaction with 2 steps 1: 87 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 98 percent / 20percent aq. NaOH / methanol; H2O / 25 °C View Scheme

: 715-37-7
methyl 4-amino-2,3,5,6-tetrafluorobenzoate

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / TFA, NaNO2, NaN3 / 2.67 h / 0 °C 2: 94 percent / LiOH*H2O / methanol; H2O / 23 h / 25 °C View Scheme

: 773-82-0
Pentafluorobenzonitrile

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 18 percent / H2O2, (n-C4H9)4NHSO4, 20percent aq. NaOH / CH2Cl2 / 40 h / 25 °C 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C View Scheme

: 652-31-3
2,3,4,5,6-pentafluorobenzamide

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C View Scheme

: 602-94-8
Pentafluorobenzoic acid

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 96 percent / conc. H2SO4 / CCl4 / Heating 2: 87 percent / NaN3 / acetone; H2O / 8 h / Heating 3: 98 percent / 20percent aq. NaOH / methanol; H2O / 25 °C View Scheme

: 1423-15-0
perfluorophenyl azide

: 122590-77-6
4-azido-2,3,5,6-tetrafluorobenzoic acid

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Specification

The Benzoic acid,4-azido-2,3,5,6-tetrafluoro-, with the CAS registry number 122590-77-6, is also known as 4-Amino-3,5-dimethylbenzoic acid methyl ester. This chemical's molecular formula is C₇HF₄N₃O₂ and molecular weight is 235.1. What's more, its systematic name is 4-Azido-2,3,5,6-tetrafluorobenzoic acid and it belongs to the product categories of Nitric Oxide Reagents; Cross Linking Reagents; Photoaffinity Labels.

Physical properties of Benzoic acid,4-azido-2,3,5,6-tetrafluoro- are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.02; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.66 Å²; (13)Feature 3D Acceptor Count: 2; (14)Feature 3D Anion Count: 1; (15)Feature 3D Ring Count: 1; (16)Effective Rotor Count: 2; (17)Conformer Sampling RMSD: 0.6; (18)CID Conformer Count: 3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O
(2)InChI: InChI=1S/C7HF4N3O2/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h(H,15,16)
(3)InChIKey: IOJFHZXQSLNAQJ-UHFFFAOYSA-N