| Identification | More | [Name]
3-[4-(Trifluoromethoxy)phenyl]acrylic acid | [CAS]
783-13-1 | [Synonyms]
3-[4-(TRIFLUOROMETHOXY)PHENYL]ACRYLIC ACID
4-(TRIFLUOROMETHOXY)CINNAMIC ACID
RARECHEM BK HW 0215
TIMTEC-BB SBB002369
4-(Trifluoromethoxy)Cinamic Acid
4-(Trifluoromethoxy)cinnamicacid96% | [Molecular Formula]
C10H7F3O3 | [MDL Number]
MFCD00066338 | [Molecular Weight]
232.16 | [MOL File]
783-13-1.mol |
| Chemical Properties | Back Directory | [Melting point ]
178 °C | [Boiling point ]
296.6±35.0 °C(Predicted) | [density ]
1.403±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
solid | [pka]
4.29±0.10(Predicted) | [color ]
beige | [InChI]
InChI=1S/C10H7F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15) | [InChIKey]
RNYVTJANWYBGPW-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C=CC1=CC=C(OC(F)(F)F)C=C1 | [CAS DataBase Reference]
783-13-1(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S22:Do not breathe dust . | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2918999090 |
| Hazard Information | Back Directory | [Synthesis]
GENERAL STEPS: A mixture of 5.00 g (3.80 mL, 26.3 mmol) of 4-trifluoromethoxybenzaldehyde, 3.10 g (30.0 mmol) of malonic acid, 0.26 g (3.0 mmol) of piperidine, and 15.0 mL of pyridine was heated to reflux until carbon dioxide gas ceased to be produced (approximately 3 hours). Upon completion of the reaction, the mixture was cooled to room temperature and subsequently poured into a mixture consisting of 50 g of ice and 15 mL of 6N HCl. The precipitated solid was separated by filtration, washed with water and dried to give 5.20 g (85% yield) of 3-(4-trifluoromethoxyphenyl)acrylic acid. The product was characterized by 1H-NMR (400 MHz, D6-DMSO): δ = 6.57 (d, 1H, 2-H), 7.40 (d, 2H, 3'-/5'-H), 7.62 (d, 1H, 3-H), 7.84 (d, 2H, 2'-/6'-H), 12.5 (br, 1H, COOH). | [References]
[1] Patent: WO2004/85434, 2004, A1. Location in patent: Page 15
[2] Patent: US2005/209290, 2005, A1. Location in patent: Page/Page column 11
[3] Patent: US2005/267179, 2005, A1. Location in patent: Page/Page column 12
[4] Patent: US2007/259936, 2007, A1. Location in patent: Page/Page column 162 |
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