CAS No.122665-97-8,4,4-Difluorocyclohexanecarboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122665-97-8
Name:	4,4-Difluorocyclohexanecarboxylic acid
Article Data:	14

Formula:	C₇H₁₀F₂O₂
Molecular Weight:	164.152
Synonyms:	4,4-Difluorocyclohexanoic acid;
EINECS:	602-802-1
Density:	1.24 g/cm³
Melting Point:	103-107 °C
Boiling Point:	241.1 °C at 760 mmHg
Flash Point:	99.6 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	37.30000
LogP:	1.89650

Synthetic route

: 178312-47-5
ethyl 4,4-difluorocyclohexane-1-carboxylate

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

Conditions

Conditions	Yield
With water; lithium hydroxide In tetrahydrofuran at 20℃;	97%
With ethanol; sodium hydroxide at 0 - 20℃; for 18h;	94%
With sodium hydroxide In ethanol at 0 - 20℃; for 18h;	94%

: 17159-79-4
ethyl 4-oxocyclohexane-1-carboxylate

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

Conditions

Conditions	Yield
With 4-tert-butyl-2,6-dimethylphenylsulfur trifluoride; pyridine hydrogenfluoride In dichloromethane at 0 - 20℃; for 5h; Inert atmosphere;	27%
Multi-step reaction with 2 steps 1: diethylaminosulfur trifluoride / CH2Cl2 / 0 °C 2: 65 percent / NaOH / tetrahydrofuran; H2O View Scheme
Multi-step reaction with 2 steps 1.1: diethylaminosulfur trifluoride / CH2Cl2 / 0 °C 1.2: OSO4; NMO / acetone; H2O 2.1: 65 percent / NaOH / tetrahydrofuran; H2O View Scheme

: C7H10F2O2*H3N

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

Conditions

Conditions	Yield
With hydrogenchloride; water pH=< 1;

: 17159-79-4
ethyl 4-oxocyclohexane-1-carboxylate

A: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

B: 350-44-7
4-fluorocyclohex-3-ene-1-carboxylic acid

Conditions

Conditions	Yield
Stage #1: ethyl 4-oxocyclohexane-1-carboxylate With diethylamino-sulfur trifluoride at -10 - 20℃; for 24h; Inert atmosphere; Large scale; Stage #2: With sodium hydroxide In tetrahydrofuran; ethanol at 0 - 60℃; pH=11; Large scale;

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: 376348-75-3
4,4-difluorocyclohexane-1-carbonyl chloride

Conditions

Conditions	Yield
With thionyl chloride In toluene at 92℃; for 2.5h; Inert atmosphere; Large scale;	100%
With thionyl chloride In toluene Reflux;	100%
With thionyl chloride at 85℃; for 3h;	98%

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: 178312-48-6
(4,4-difluorocyclohexyl)methanol

Conditions

Conditions	Yield
With sodium tetrahydroborate In tetrahydrofuran at 20℃; for 1h;	98%
Multi-step reaction with 2 steps 1: sulfuric acid / 16 h / 0 - 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere View Scheme

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: 1262786-65-1
4-{3-[2-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-8-azabicyclo[3.2.1]oct-8-yl}-2-phenyl-1-butanamine

: 76-05-1
trifluoroacetic acid

: 4,4-difluoro-N-(4-{(1R,5S)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-2-phenylbutyl)cyclohexanecarboxamide trifluoroacetate

Conditions

Conditions	Yield
Stage #1: 4,4-difluorocyclohexanecarboxylic acid With N-ethyl-N,N-diisopropylamine; HATU In dichloromethane at 20℃; for 0.166667h; Inert atmosphere; Stage #2: 4-{3-[2-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-8-azabicyclo[3.2.1]oct-8-yl}-2-phenyl-1-butanamine In dichloromethane at 20℃; for 18h; Inert atmosphere; Stage #3: trifluoroacetic acid In water; acetonitrile	96%

...Expand

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: 910297-51-7
N-(2-chloro-6-methylphenyl)-2-((2-methyl-6-(piperazin-1-yl)pyrimidin 4-yl)amino)thiazole-5-carboxamide

: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(4,4-difluorocyclohexanecarbonyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide; ethyl cyanoglyoxylate-2-oxime In tetrahydrofuran at 63 - 65℃; for 4h;	96%

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: 1117-97-1
N,0-dimethylhydroxylamine

: 917383-03-0
4,4-difluoro-N-methoxy-N-methylcyclohexane-1-carboxamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 16℃; for 16h; Concentration;	95.09%
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 16℃; for 16h;	1.2 g

: 122665-97-8
4,4-difluorocyclohexanecarboxylic acid

: C23H31N5O

: 4,4-difluoro-cyclohexanecarboxylic acid {3-[5-(4,6-dimethyl-pyrimidine-5-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-1-phenyl-butyl}-amide

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;	95%

Raw Materials

Downstream Products

Total:144 Page 1 of 4 1 2 3 4 Next>>

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Specification

The 4,4-Difluorocyclohexanecarboxylic acid, with the CAS registry number 122665-97-8,is also known as 4, 4 -Difluoro-cyclohexane carboxylic acid. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals. This chemical's molecular formula is C₇H₁₀F₂O₂and molecular weight is 164.15. What's more,Its systematic name is 4,4-Difluorocyclohexanecarboxylic acid.It is a White Solid which is a di-substituted cyclohexane carboxylic acids used in the synthesis of macrolide antibiotics.It is irritating to eyes, respiratory system and skin.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Physical properties about 4,4-Difluorocyclohexanecarboxylic acid are:
(1)ACD/LogP: 0.859; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -2.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.48; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 34.285 cm³; (14)Molar Volume: 132.05 cm³; (15)Surface Tension: 32.576000213623 dyne/cm; (16)Density: 1.243 g/cm³; (17)Flash Point: 99.639 °C; (18)Enthalpy of Vaporization: 52.653 kJ/mol; (19)Boiling Point: 241.141 °C at 760 mmHg; (20)Vapour Pressure: 0.0120000001043081 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:FC1(F)CCC(C(=O)O)CC1;
(2)Std. InChI:InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11);
(3)Std. InChIKey:HYIUDFLDFSIXTR-UHFFFAOYSA-N.