2,4,5-Trifluorophenylacetic acid structure

3D Mol Similar

2,4,5-Trifluorophenylacetic acid

Iupac Name：2-(2,4,5-trifluorophenyl)acetic acid

CAS No.: 209995-38-0

Molecular Weight：190.121

Modify Date.: 2022-11-25 01:17

Introduction:

White to light brown solid

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1. Names and Identifiers

1.1 Name: 2,4,5-Trifluorophenylacetic acid
1.2 Synonyms: (2,4,5-Trifluorophenyl)acetic acid 2-(2,4,5-Trifluorophenyl)acetic acid 2,4,5-Trifluorobenzeneacetic acid Benzeneacetic acid, 2,4,5-trifluoro- Benzeneaceticacid,2,4,5-trifluoro- RARECHEM AL BO 0510 trifluorophenylacetic acid Two, four, five, three fluorine benzene acetic acid

1.3 CAS No.: 209995-38-0

1.4 CID: 2777950

1.5 EINECS(EC#): 466-070-3; 606-684-2

1.6 Molecular Formula: C8H5F3O2 (isomer)

1.7 Inchi: InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)

1.8 InChkey: YSQLGGQUQDTBSL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C(=CC(=C1F)F)F)CC(=O)O

1.10 Isomers Smiles: C1=C(C(=CC(=C1F)F)F)CC(=O)O

2. Properties

2.1 Density: 1.468

2.1 Melting point: 121-125℃

2.1 Boiling point: 255 oC at 760 mmHg

2.1 Refractive index: 1.488

2.1 Flash Point: 108 oC

2.1 Precise Quality: 190.02400

2.1 PSA: 37.30000

2.1 logP: 1.73100

2.1 Appearance: White Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White to light brown solid 2,4,5-Trifluorophenylacetic acid Preparation Products And Raw materials Raw materials

2.4 pKa: 3.78±0.10(Predicted)

3. Safety and Handling

3.1 Symbol: GHS05;GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: DANGER

3.1 Risk Statements: R37/38;R41

3.1 Safety Statements: S26;S39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315; H318; H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P280-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Safety Information of 2,4,5-Trifluorophenylacetic acid (CAS NO.209995-38-0):
Hazard Codes:?Xi
Risk Statements: 37/38-41?
R37/38:Irritating to respiratory system and skin.?
R41:Risk of serious damage to the eyes.
Safety Statements: 26-39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S39:Wear eye / face protection.
Hazard Note: Irritant
HazardClass: IRRITANT

3.2 Specification: ?2,4,5-Trifluorophenylacetic acid (CAS NO.209995-38-0), its Synonyms are 2,4,5Trifluorophenylaceticacid ; Benzeneacetic acid, 2,4,5-trifluoro- .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

209995-38-0Total: 3 Synthesis Route

367-23-7 213 Suppliers

209995-38-0 290 Suppliers

Literatures:
US2014/58126 A1, ;
Yield: null

680993-47-9

209995-38-0 290 Suppliers

Literatures:
US2004/77901 A1, ; Page 3 ;
Yield: null

1036273-14-9

209995-38-0 290 Suppliers

Literatures:
F.I.S. FABBRICA ITALIANA SINTETICI S.P.A. Patent: WO2008/78350 A2, 2008 ; Location in patent: Page/Page column 18-19 ;
Yield: ~82%

7. Precursor and Product

precursor:

680993-47-9

367-23-7

1036273-14-9

product :

823817-56-7

1152439-73-0

486460-32-6

764667-65-4

769195-26-8

486460-00-8

1169707-29-2

764667-64-3

847445-81-2

1204818-19-8

654671-77-9

8. Computational chemical data

Molecular Weight: 190.121g/mol
Molecular Formula: C₈H₅F₃O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.7
Exact Mass: 190.02416388
Monoisotopic Mass: 190.02416388
Complexity: 198
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 37.3
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmAgwCIAAAgCIAiDSCAACAAAgAAAAiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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