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trans-3,4-Difluorocinnamic acid

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Name

trans-3,4-Difluorocinnamic acid

EINECS N/A
CAS No. 112897-97-9 Density 1.379 g/cm3
PSA 37.30000 LogP 2.06260
Solubility N/A Melting Point 194-196 °C(lit.)
Formula C9H6F2O2 Boiling Point 281.3 °C at 760 mmHg
Molecular Weight 184.142 Flash Point 124 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 112897-97-9 (trans-3,4-Difluorocinnamic acid) Hazard Symbols IrritantXi
Synonyms

2-Propenoic acid,3-(3,4-difluorophenyl)-, (E)-;(E)-3-(3,4-Difluorophenyl)acrylic acid;trans-3',4'-Difluorocinnamic acid;

Article Data 9

trans-3,4-Difluorocinnamic acid 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

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