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CAS No.: | 14755-02-3 |
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Name: | 3-Hydroxycinnamic acid |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C9H8O3 |
Molecular Weight: | 164.161 |
Synonyms: | 2-Propenoicacid, 3-(3-hydroxyphenyl)-, (E)-;Cinnamic acid, m-hydroxy-, (E)- (8CI);(E)-3-(3-Hydroxyphenyl)acrylic acid;trans-3-(m-Hydroxyphenyl)-2-propenoic acid;trans-3-Hydroxycinnamic acid;trans-m-Hydroxycinnamicacid; |
EINECS: | 209-615-0 |
Density: | 1.329 g/cm3 |
Melting Point: | 193-195 °C(lit.) |
Boiling Point: | 373.2 °C at 760 mmHg |
Flash Point: | 193.7 °C |
Appearance: | beige fine crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 22-24/25-37/39-26-36 |
PSA: | 57.53000 |
LogP: | 1.49000 |
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The IUPAC name of 3-Hydroxycinnamic acid is (E)-3-(3-hydroxyphenyl)prop-2-enoic acid. With the CAS registry number 14755-02-3, it is also named as 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (2E)-. The product's categories are Aromatic Propionic Acids; Organic Acids; Auxins; Biochemistry; Plant Growth Regulators. It is beige fine crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the well-ventilated and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): -1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 45.58 cm3; (15)Molar Volume: 123.4 cm3; (16)Surface Tension: 62.4 dyne/cm; (17)Enthalpy of Vaporization: 65.46 kJ/mol; (18)Vapour Pressure: 3.12E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 3; (21)Exact Mass: 164.047344; (22)MonoIsotopic Mass: 164.047344; (23)Topological Polar Surface Area: 57.5; (24)Heavy Atom Count: 12; (25)Complexity: 186.
Preparation of 3-Hydroxycinnamic acid: It can be obtained by 3-hydroxy-benzaldehyde and malonic acid. This reaction needs reagents pyridine and piperidine by microwave irradiation. The reaction time is 3 min. The yield is 95%.
Uses of 3-Hydroxycinnamic acid: It can react with bromomethyl-benzene to get 3-[3-(phenylmethoxy)phenyl]-2-propenoic acid. This reaction needs reagent aq. 1N NaOH and solvent ethanol. The reaction time is 16 hours. The yield is 93%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. So people should not breathe dust and avoid contact with skin and eyes. 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:O=C(O)/C=C/c1cc(O)ccc1
2. InChI:InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
3. InChIKey:KKSDGJDHHZEWEP-SNAWJCMRBO