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2,4-Difluorocinnamic acid

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Name

2,4-Difluorocinnamic acid

EINECS N/A
CAS No. 94977-52-3 Density 1.379 g/cm3
PSA 37.30000 LogP 2.06260
Solubility N/A Melting Point 216-218 °C
Formula C9H6F2O2 Boiling Point 272 °C at 760 mmHg
Molecular Weight 184.142 Flash Point 118.3 °C
Transport Information N/A Appearance White to pale yellow powder
Safety 26-37/39-26/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 94977-52-3 (2,4-DIFLUOROCINNAMIC ACID) Hazard Symbols IrritantXi
Synonyms

2-Propenoicacid, 3-(2,4-difluorophenyl)-, (E)-;(2E)-3-(2,4-Difluorophenyl)-2-propenoicacid;(E)-2,4-Difluorocinnamic acid;trans-2,4-Difluorocinnamic acid;trans-3-(2,4-Difluorophenyl)-2-propenoic acid;

 

2,4-Difluorocinnamic acid Specification

The 2-Propenoic acid,3-(2,4-difluorophenyl)-, (2E)- is an organic compound with the formula C9H6F2O2. The IUPAC name of this chemical is (E)-3-(2,4-difluorophenyl)prop-2-enoate. With the CAS registry number 94977-52-3, it is also named as trans-2,4-Difluorocinnamic acid. The product's categories are Cinnamic acid; C9; Carbonyl Compounds; Carboxylic Acids. It is white to pale yellow powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of 2-Propenoic acid,3-(2,4-difluorophenyl)-, (2E)- can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.04; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 43.69 cm3; (13)Molar Volume: 133.4 cm3; (14)Polarizability: 17.32×10-24 cm3; (15)Surface Tension: 45.3 dyne/cm; (16)Enthalpy of Vaporization: 53.9 kJ/mol; (17)Vapour Pressure: 0.00306 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 183.025761; (20)MonoIsotopic Mass: 183.025761; (21)Topological Polar Surface Area: 40.1; (22)Heavy Atom Count: 13; (23)Formal Charge: -1; (24)Complexity: 210.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(F)ccc1/C=C/C(=O)O
2. InChI:InChI=1/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
3. InChIKey:PQDXPFJQTKGTFP-DUXPYHPUBV
4. Std. InChI:InChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
5. Std. InChIKey:PQDXPFJQTKGTFP-DUXPYHPUSA-N

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