CAS No.94977-52-3,2,4-DIFLUOROCINNAMIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	94977-52-3
Name:	2,4-DIFLUOROCINNAMIC ACID

Formula:	C₉H₆F₂O₂
Molecular Weight:	184.142
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;
Density:	1.379 g/cm³
Melting Point:	216-218 °C
Boiling Point:	272 °C at 760 mmHg
Flash Point:	118.3 °C
Appearance:	White to pale yellow powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39-26/37/39
PSA:	37.30000
LogP:	2.06260

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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