[ CAS No. 1206980-39-3 ] {[proInfo.proName]}

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2D 3D

Structure of 1206980-39-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1206980-39-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1206980-39-3 ]

SDS Specification

Alternatived Products of [ 1206980-39-3 ]

Product Details of [ 1206980-39-3 ]

CAS No. :	1206980-39-3	MDL No. :	MFCD17168453
Formula :	C₆H₃ClF₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJUMNUANNCTDHC-UHFFFAOYSA-N
M.W :	197.54	Pubchem ID :	49871751
Synonyms :

Calculated chemistry of [ 1206980-39-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.93
TPSA :	22.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.277 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.534 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.106 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 1206980-39-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206980-39-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1206980-39-3 ]

[ 1206980-39-3 ] Synthesis Path-Upstream 1~4

1
[ 1221171-74-9 ]
[ 1206980-39-3 ]

Yield	Reaction Conditions	Operation in experiment
60%	at 120 - 150℃;	2-Ch.oro-3-triflaoroniεthoxypyridi.iε (8); 2-Chloro-3-trichloromethoxypyridine (7, 32.9 g, 0.13 mol) is added dropwise to a molten mixture Of SbF₃ (46.5 g, 0.26 mol, 2.0 eq) and SbCl₅ (5.8 g, 2.5 mL, 19.5 mmol, 0.15 eq) at 120 ⁰C and stirred for 7 h at 150 ⁰C. GC monitoring indicates 100percent conversion and disappearance of byproduct OCF₂CI. The mixture is then cooled to 0 ⁰C and dissolved in dichloromethane (300 mL). The solution is quenched with a saturated aqueous solution of sodium hydrogencarbonate (300 mL) and potassium fluoride (20percent, 150 mL), the aqueous layer is extracted with dichloromethane (2 x 150 mL). The combined organic layers are dried over sodium sulfate and the solvent is distilled. The crude product is distilled under vacuum to afford pure 2-chloro-3-trifluoromethoxypyridine (8, 14.9 g, 75.6 mmol, 60percent) as a colorless oil; b.p. 57-59 °C / 19 mbar.¹H NMR (CDCl₃, 300 MHz): δ = 8.37 (dd, J = 4.7, 1.5 Hz, 1 H), 7.68 (dt, J = 8.1, 1.5 Hz, 1 H), 7.41 (dd, J = 8.1, 4.7 Hz, 1 H). - ¹³C NMR (CDCl₃, 75 MHz): δ = 147.4, 144.9, 142.2, 130.8, 123.2, 120.2 (q, J= 260 Hz). - MS(EI): m/z = 197 [M⁺], 162 [M⁺-Cl].

Reference： [1] Patent: WO2010/40461, 2010, A1, . Location in patent: Page/Page column 20-21
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066

2
[ 1258190-92-9 ]
[ 1206980-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066

3
[ 1258190-92-9 ]
[ 1206980-39-3 ]

Reference： [1] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066

4
[ 1206980-39-3 ]
[ 1206978-11-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	With trimethylsilyl bromide In propiononitrile for 24 h; Reflux	2-Bromo-3-trifluoromethoxypyridine (23); A solution of 2-chloro-3-trifluoromethoxypyridine (8, 4.0 g, 20.2 mmol) and bromotrimethylsilane (6.3 g, 5.4 mL, 40.4 mmol, 2 eq) in propionitrile (20 mL) was heated under reflux for 24 h. GC monitoring indicated 100percent conversion. The mixture was distilled in vacuum to afford pure 2-bromo-3-trifluoromethoxypyridine (23, 3.9 g, 16.1 mmol, 80percent) as a colorless oil; b.p. 63-67 ⁰C / 13 mbar.¹H NMR (CDCl₃, 300 MHz): δ = 8.38 (dd, J = 4.7, 1.6 Hz, 1 H), 7.68 (d, J = 8.1, 1.6Hz, 1 H), 7.34 (dd, J = 8.1, 4.7 Hz, 1 H). - ¹⁹F NMR (CDCl₃, 282 MHz): δ = -58.0. - ¹³C NMR (CDCl₃, 75 MHz): δ = 147.8, 144.8, 142.2, 130.5, 123.7, 120.3 (q, J = 260 Hz). - C₆H₃ClF₃NO (241): calcd. (percent) C 29.78, H 1.25, N 5.79; found C 29.96, H 1.41, N 5.64.

Reference： [1] Patent: WO2010/40461, 2010, A1, . Location in patent: Page/Page column 34-35
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066

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Technical Information

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P102	Keep out of reach of children.
P103	Read label before use
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Code	Phrase
P201	Obtain special instructions before use.
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P402 + P404	Store in a dry place. Store in a closed container.
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H370	Causes damage to organs
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1206980-39-3 ] {[proInfo.proName]}

Quality Control of [ 1206980-39-3 ]

Related Doc. of [ 1206980-39-3 ]

Product Details of [ 1206980-39-3 ]

Calculated chemistry of [ 1206980-39-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1206980-39-3 ]

Application In Synthesis of [ 1206980-39-3 ]

[ 1206980-39-3 ] Synthesis Path-Upstream 1~4

Technical Information

Related Functional Groups of [ 1206980-39-3 ]

Fluorinated Building Blocks

Chlorides

Ethers

Trifluoromethyls

Related Parent Nucleus of [ 1206980-39-3 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1206980-39-3 ]

Related Parent Nucleus of
[ 1206980-39-3 ]