3-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 94535
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: OC(=O)CCc1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: YTDVNFDGHHHPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-(2-Carboxyethyl)benzotrifluoride; 3-[2-(Trifluoromethyl)phenyl]propanoic acid; 3-[2-(Trifluoromethyl)phenyl]propanoic acid; 3-[2-(Trifluoromethyl)phenyl]propionic acid; 3-[2-(三氟甲基)苯基]丙酸; 3-[2-(三氟甲基)苯基]丙酸, JRD

Database IDs

• CAS Number: 94022-99-8
• EC Number: 301-594-7
• MDL Number: MFCD06823965
• PubChem SID: 24885644; 162081189
• PubChem CID: 15284809

CALCULATED PROPERTIES

• Acid pKa: 4.0069957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.430645
• LogD (pH = 7.4): -0.2216323
• Log P: 2.9334114
• Molar Refractivity: 47.9403 cm^3
• Polarizability: 17.61744 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-86°C; 84-88 °C; 84-88°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9F3O2

DETAILS

Sigma Aldrich - 681628

Packaging
1, 5 g in glass bottle