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3-(Trifluoromethyl)benzoic acid structure
3-(Trifluoromethyl)benzoic acid structure

3-(Trifluoromethyl)benzoic acid

Iupac Name:3-(trifluoromethyl)benzoic acid
CAS No.:454-92-2
Molecular Weight:190.121
1. Names and Identifiers
1.1 Name
3-(Trifluoromethyl)benzoic acid
1.2 Synonyms

2049239 3-CARBOXYBENZOTRIFLUORIDE 3-trifluoromethylbenzoate 3-trifluoromethylbenzoicacid A,A,A-TRIFLUORO-M-TOLUIC ACID ALPHA,ALPHA,ALPHA-TRIFLUORO-M-TOLUIC ACID Benzoic acid, 3-(trifluoromethyl)- EINECS 207-230-2 m-(Trifluoromethyl)benzoic acid m-benzoic Acid m-CARBOXYBENZOTRIFLUORIDE MFCD00002519 m-Toluic acid, alpha,alpha,alpha-trifluoro- m-Toluic acid, α,α,α-trifluoro- m-Trifluoromethylbenzoic acid m-Trifluoromethylbenzoic acid,alpha,alpha,alpha-Trifluoro-m-toluic acid m-Trifluorometylbenzoic acid QVR CXFFF α,α,α-Trifluoro-m-toluic acid

1.3 CAS No.
454-92-2
1.4 CID
9963
1.5 EINECS(EC#)
207-230-2
1.6 Molecular Formula
C8H5F3O2 (isomer)
1.7 Inchi
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
1.8 InChkey
FQXQBFUUVCDIRK-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
1.10 Isomers Smiles
C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
2. Properties
3.1 Density
1.403
3.1 Melting point
104-106℃
3.1 Boiling point
238.4℃ (775 mmHg)
3.1 Refractive index
1.475
3.1 Flash Point
102.9 °C
3.1 Vapour pressure
0.0241mmHg at 25°C
3.1 Precise Quality
190.02400
3.1 PSA
37.30000
3.1 logP
2.40360
3.1 Solubility
149 mg/L
3.2 Appearance
white to light yellow crystal powder
3.3 Chemical Properties
White to light yellow crystal powde
3.4 pKa
3.77±0.10(Predicted)
3.5 Water Solubility
149 mg/L
3.6 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.7 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
4.1 Definition
ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position. 3-(Trifluoromethyl)benzoic acid Preparation Products And Raw materials Preparation Products
4.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 29 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.55%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.3 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 Hazard Class
IRRITANT
5.1 Hazard Declaration
H315-H319-H335
5.1 RIDADR
NONH for all modes of transport
5.1 Caution Statement
P261-P305 + P351 + P338
5.1 WGK Germany
3
5.1 Safety

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
S36: Wear suitable protective clothing?
S24/25: Avoid contact with skin and eyes
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900

5.2 Specification

?3-Trifluoromethylbenzoic acid (CAS NO.454-92-2)?is also called 3-Trifluoromethylbenzoate ; NSC 43025 ; Benzoic acid, 3-(trifluoromethyl)- (9CI) ; alpha,alpha,alpha-Trifluoro-m-toluic acid ; m-Toluic acid, alpha,alpha,alpha-trifluoro- (8CI) .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

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.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

9. Other Information
9.0 BRN
2049239
9.1 Chemical Properties
White to light yellow crystal powde
9.2 Definition
ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.
9.3 General Description
pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.
10. Computational chemical data
  • Molecular Weight:190.121g/mol
  • Molecular Formula:C8H5F3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:190.02416388
  • Monoisotopic Mass:190.02416388
  • Complexity:200
  • Rotatable Bond Count:1
  • 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
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