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2,4,5-Trifluoro-3-methoxybenzoic acid

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Name

2,4,5-Trifluoro-3-methoxybenzoic acid

EINECS -0
CAS No. 112811-65-1 Density 1.487 g/cm3
PSA 46.53000 LogP 1.81070
Solubility N/A Melting Point 105-112 °C(lit.)
Formula C8H5F3O3 Boiling Point 284.3 °C at 760 mmHg
Molecular Weight 206.121 Flash Point 125.7 °C
Transport Information UN 1760 8/PG 2 Appearance white to light yellow crystal powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 112811-65-1 (2,4,5-Trifluoro-3-methoxybenzoic acid) Hazard Symbols IrritantXi
Synonyms

2,4,5-Trifluoro-3-methoxybenzoicacid;

Article Data 10

2,4,5-Trifluoro-3-methoxybenzoic acid Synthetic route

1116-76-3

Tri-n-octylamine

28889-41-0

4-methoxy-3,5,6-trifluorophthalic acid

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
With sodium hydroxide87%
116751-24-7

2,4,5-trifluoro-3-hydroxybenzoic acid

616-38-6

carbonic acid dimethyl ester

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
With potassium dihydrogenphosphate; N-ethyl-N,N-diisopropylamine In water at 170℃; for 8h; Reagent/catalyst; Solvent; Temperature; Autoclave;85.2%
Stage #1: 2,4,5-trifluoro-3-hydroxybenzoic acid; carbonic acid dimethyl ester With sodium hydroxide at 55 - 60℃; for 2h; pH=8 - 10; Large scale;
Stage #2: With hydrogenchloride In water at 35℃; Large scale;
85%
136897-64-8

methyl 3-methoxy-2,4,5-trifluorobenzoate

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol for 3h; Ambient temperature;61%
With sodium hydroxide In methanol
112811-64-0

2,4,5-trifluoro-3-methoxy-benzamide

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
With sodium hydroxide In water
With sulfuric acid
With sulfuric acid at 100℃; for 3.5h;
112811-63-9

3-methoxy-2,4,5-trifluorobenzonitrile

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
With sulfuric acid; sodium nitrite In water
Multi-step reaction with 2 steps
1: sulfuric acid; water / 1 h / 110 °C
2: sulfuric acid / 3.5 h / 100 °C
View Scheme
13332-24-6

1-bromo-2,4,5-trifluoro-3-methoxybenzene

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1-methyl-pyrrolidin-2-one / 4.5 h / 140 - 150 °C
2: sulfuric acid; water / 1 h / 110 °C
3: sulfuric acid / 3.5 h / 100 °C
View Scheme
33795-85-6

N-methyl-tetrafluorophthalimide

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydroxide / 10 h / Reflux
1.2: 8 h / 70 - 105 °C
2.1: 2 h / 35 - 80 °C / pH 8.55 - > 12 / Alkaline conditions
View Scheme
Multi-step reaction with 4 steps
1: sodium hydroxide; zinc(II) chloride / water / 8 h / 100 °C / Large scale
2: hydrogenchloride / Reflux
3: sodium hydroxide / 2 h / 55 - 60 °C / pH 8 - 10
4: hydrogenchloride / water
View Scheme
Multi-step reaction with 3 steps
1.1: water; zinc(II) chloride; sodium hydroxide / 8 h / 100 °C / Large scale
2.1: hydrogenchloride / water / Reflux
3.1: sodium hydroxide / 2 h / 55 - 60 °C / pH 8 - 10 / Large scale
3.2: 35 °C / Large scale
View Scheme
116751-24-7

2,4,5-trifluoro-3-hydroxybenzoic acid

77-78-1

dimethyl sulfate

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
at 35 - 80℃; for 2h; pH=8.55 - > 12; Temperature; pH-value; Alkaline conditions;
652-03-9

3,4,5,6-tetrafluorophthalic acid

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydroxide / water / 9 h / 90 °C
1.2: 7 h / 140 °C / 7500.75 Torr / pH 1
2.1: N-ethyl-N,N-diisopropylamine; potassium dihydrogenphosphate / water / 8 h / 170 °C / Autoclave
View Scheme

C8F3O5(3-)*3Na(1+)

112811-65-1

3-methoxy-2,4,5-trifluorobenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / Reflux
2: sodium hydroxide / 2 h / 55 - 60 °C / pH 8 - 10
3: hydrogenchloride / water
View Scheme

2,4,5-Trifluoro-3-methoxybenzoic acid Specification

The Benzoic acid,2,4,5-trifluoro-3-methoxy-, with the CAS registry number 112811-65-1, has the systematic name of 2,4,5-trifluoro-3-methoxybenzoic acid. The molecular formula of this chemical is C8H5F3O3. It is a kind of white to light yellow crystal powder, and always used as medicine intermediate, and mainly used in the synthesis of quinolones broad - spectrum antibiotic.

The physical properties of Benzoic acid,2,4,5-trifluoro-3-methoxy- are as following: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.21; (4)ACD/LogD (pH 7.4): -0.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 39.84 cm3; (15)Molar Volume: 138.5 cm3; (16)Polarizability: 15.79×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.487 g/cm3; (19)Flash Point: 125.7 °C; (20)Enthalpy of Vaporization: 55.27 kJ/mol; (21)Boiling Point: 284.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00141 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(F)cc(c(F)c1OC)C(=O)O
(2)InChI: InChI=1/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
(3)InChIKey: YVJHZWWMKFQKDC-UHFFFAOYAN

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