Name: trans-3,4-Difluorocinnamic acid
SKU: 112897-97-9

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Basic Information

Molecular Structure:
CAS No.:	112897-97-9
Name:	trans-3,4-Difluorocinnamic acid
Article Data:	9

Formula:	C₉H₆F₂O₂
Molecular Weight:	184.142
Synonyms:	2-Propenoic acid,3-(3,4-difluorophenyl)-, (E)-;(E)-3-(3,4-Difluorophenyl)acrylic acid;trans-3',4'-Difluorocinnamic acid;
Density:	1.379 g/cm³
Melting Point:	194-196 °C(lit.)
Boiling Point:	281.3 °C at 760 mmHg
Flash Point:	124 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	37.30000
LogP:	2.06260

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Specification

The trans-3,4-Difluorocinnamic acid is an organic compound with the formula C₉H₆F₂O₂. The IUPAC name of this chemical is (E)-3-(3,4-difluorophenyl)prop-2-enoic acid. With the CAS registry number 112897-97-9, it is also named as (E)-3-(3,4-Difluorophenyl)acrylic acid. The product's categories are Fluoro-contained Cinnamic Acid Series; Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic Acid; Miscellaneous; C9; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal 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 which must be away from oxidant and water.

The other characteristics of trans-3,4-Difluorocinnamic acid can be summarized as: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.68; (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: 1.568; (14)Molar Refractivity: 43.69 cm³; (15)Molar Volume: 133.4 cm³; (16)Polarizability: 17.32×10^-24 cm³; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.379 g/cm³; (19)Flash Point: 124 °C; (20)Enthalpy of Vaporization: 54.94 kJ/mol; (21)Boiling Point: 281.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0017 mmHg at 25°C.

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:Fc1ccc(\C=C\C(=O)O)cc1F
2. InChI:InChI=1/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
3. InChIKey:HXBOHZQZTWAEHJ-DUXPYHPUBM