CAS No.112811-65-1,2,4,5-Trifluoro-3-methoxybenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112811-65-1
Name:	2,4,5-Trifluoro-3-methoxybenzoic acid
Article Data:	10

Formula:	C₈H₅F₃O₃
Molecular Weight:	206.121
Synonyms:	2,4,5-Trifluoro-3-methoxybenzoicacid;
EINECS:	-0
Density:	1.487 g/cm³
Melting Point:	105-112 °C(lit.)
Boiling Point:	284.3 °C at 760 mmHg
Flash Point:	125.7 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
Transport Information:	UN 1760 8/PG 2
PSA:	46.53000
LogP:	1.81070

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

Conditions	Yield
With sodium hydroxide	87%

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Raw Materials

Downstream Products

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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