| Identification | More | [Name]
3-Chloro-2-fluorobenzoic acid | [CAS]
161957-55-7 | [Synonyms]
2-FLUORO-3-CHLOROBENZOIC ACID
3-CHLORO-2-FLUOROBENZOIC ACID
BUTTPARK 14\01-29
RARECHEM AL BO 1303
3-Chloro-2-Fluorobenzoic Acid 2-Fluoro-3-Chlorobenzoic Acid
3-Chloro-2-Fluorobenzoic
3-Chloro-2-fluorobenzoic acid 98%
3-Chloro-2-fluorobenzoicacid98% | [EINECS(EC#)]
630-303-9 | [Molecular Formula]
C7H4ClFO2 | [MDL Number]
MFCD00042506 | [Molecular Weight]
174.56 | [MOL File]
161957-55-7.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [Melting point ]
177-180 °C (lit.) | [Boiling point ]
278.9±20.0 °C(Predicted) | [density ]
1.477±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
2.90±0.10(Predicted) | [color ]
White to Light yellow to Light red | [BRN ]
7127637 | [InChI]
InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) | [InChIKey]
FCSSYEWURMTUSM-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=CC(Cl)=C1F | [CAS DataBase Reference]
161957-55-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,Xn | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 |
| Hazard Information | Back Directory | [Chemical Properties]
white to light yellow crystal powder | [Synthesis Reference(s)]
Tetrahedron Letters, 36, p. 881, 1995 DOI: 10.1016/0040-4039(94)02385-O | [Synthesis]
General procedure for the synthesis of 3-chloro-2-fluorobenzoic acid from 3-chloro-2-fluorobenzaldehyde: An acetone (75 mL) solution of 3-chloro-2-fluorobenzaldehyde (3 g, 18.92 mmol) was slowly added to an aqueous (30 mL) solution of sodium chlorite (6.81 g, 75.68 mmol) under cooling conditions in an ice bath. The reaction mixture was stirred at 0°C for 5 minutes. Subsequently, sulfamic acid (5.50 g, 56.76 mmol) was added all at once and stirring was continued for 30 min at the same temperature. The reaction process was monitored by thin layer chromatography (TLC). After completion of the reaction, the mixture was diluted with water (5 mL) and filtered. The filtrate was extracted with ethyl acetate (3 x 50 mL), the organic layers were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give 3-chloro-2-fluorobenzoic acid as a white solid (3.2 g, 97% yield).LC-MS analysis: 172.9 (M-H). | [References]
[1] Patent: WO2017/72062, 2017, A1. Location in patent: Page/Page column 166
[2] Patent: WO2008/7149, 2008, A2. Location in patent: Page/Page column 28 |
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