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CAS No.: | 145689-41-4 |
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Name: | 2,3-Difluorophenylacetic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6F2O2 |
Molecular Weight: | 172.131 |
Synonyms: | 2-(2,3-Difluorophenyl)acetic acid;2,3-Difluorophenylacetonitrile;Jsp002668;MolPort-000-154-455; |
EINECS: | 642-544-7 |
Density: | 1.373 g/cm3 |
Melting Point: | 116-119 °C |
Boiling Point: | 258.1 °C at 760 mmHg |
Flash Point: | 109.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 1.59190 |
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The (2,3-Difluorophenyl)acetic acid with CAS registry number of 145689-41-4 is also known as 2,3-Difluorophenylacetonitrile. The IUPAC name is 2-(2,3-Difluorophenyl)acetic acid. It belongs to product categories of Phenylacetic acid series; Fluorobenzene Series; Aromatic Phenylacetic Acids and Derivatives; Phenylacetic acid; C8; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C8H6F2O2 and the molecular weight is 172.13. This cehmical should be stored in sealed containers in cool, dry place and away from oxidizing agents.
Physical properties about (2,3-Difluorophenyl)acetic acid are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -1.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.25; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 37.35 cm3; (15)Molar Volume: 125.2 cm3; (16)Polarizability: 14.8×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 109.9 °C; (20)Enthalpy of Vaporization: 52.37 kJ/mol; (21)Boiling Point: 258.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00717 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. 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. SMILES: Fc1c(cccc1F)CC(=O)O
2. InChI: InChI=1/C8H6F2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
3. InChIKey: UXSQXUSJGPVOKT-UHFFFAOYAP