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CAS No.: | 4315-07-5 |
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Name: | 4-(TRIFLUOROMETHOXY)PHENYLACETIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H7F3O3 |
Molecular Weight: | 220.148 |
Synonyms: | Aceticacid, [p-(trifluoromethoxy)phenyl]- (7CI,8CI);4-(Trifluoromethoxy)phenylaceticacid;2-[4-(Trifluoromethoxy)phenyl]acetic acid;Benzeneacetic acid, 4-(trifluoromethoxy)-;Maybridge3_006163;AC1MCRMI;AC1Q74YE;542962_ALDRICH;MolPort-000-146-145;HMS1448I03;ALBB-005929;CID2777319; |
EINECS: | -0 |
Density: | 1.399 g/cm3 |
Melting Point: | 85-88 °C |
Boiling Point: | 260.6 °C at 760 mmHg |
Flash Point: | 111.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 46.53000 |
LogP: | 2.21230 |
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The 4-(Trifluoromethoxy)phenylacetic acid with CAS registry number of 4315-07-5 is also known as Benzeneacetic acid, 4-(trifluoromethoxy)-. The IUPAC name is 2-[4-(Trifluoromethoxy)phenyl]acetic acid. It belongs to product categories of Aromatic Phenylacetic Acids and Derivatives; Phenylacetic acid; C9; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C9H7F3O3 and the molecular weight is 220.15.
Physical properties about 4-(Trifluoromethoxy)phenylacetic acid are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1.66; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 44.5 cm3; (14)Molar Volume: 157.2 cm3; (15)Surface Tension: 36.2 dyne/cm; (16)Density: 1.399 g/cm3; (17)Flash Point: 111.4 °C; (18)Enthalpy of Vaporization: 52.65 kJ/mol; (19)Boiling Point: 260.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00615 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC=C1CC(=O)O)OC(F)(F)F
2. InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
3. InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N