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4501-31-9

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Basic Information
CAS No.: 4501-31-9
Name: 4-Hydroxycinnamic acid
Article Data: 30
Molecular Structure:
Molecular Structure of 4501-31-9 (4-Hydroxycinnamic acid)
Formula: C9H8O3
Molecular Weight: 164.161
Synonyms: 2-Propenoicacid, 3-(4-hydroxyphenyl)-, (Z)-;Cinnamic acid, p-hydroxy-, (Z)- (8CI);(Z)-p-Coumaric acid;cis-4-Hydroxycinnamic acid;cis-p-Coumaric acid;cis-p-Hydroxycinnamic acid;
EINECS: 224-813-7
Density: 1.33 g/cm3
Melting Point: 130-131 °C
Boiling Point: 346.052 °C at 760 mmHg
Flash Point: 177.284 °C
PSA: 57.53000
LogP: 1.49000
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Specification

The cas register number of 4-Hydroxycinnamic acid is 4501-31-9. It also can be called as (Z)-3-(4-Hydroxyphenyl)-2-propenoic acid and the Systematic name about this chemical is 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)- (9CI).

Physical properties about 4-Hydroxycinnamic acid are: storage temp: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): -1.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.62; (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: 35.53Å2; (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)Density: 1.329 g/cm3; (18)Flash Point: 177.3 °C; (19)Enthalpy of Vaporization: 62.28 kJ/mol; (20)Boiling Point: 346.1 °C at 760 mmHg; (21)Vapour Pressure: 2.24E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)/C=C\c1ccc(O)cc1
2.InChI: InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- 
3.InChIKey: NGSWKAQJJWESNS-UTCJRWHEBI
4.Std. InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- .

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 246mg/kg (246mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Gendai no Rinsho. Vol. 3, Pg. 675, 1969.
mouse LD50 oral 2980mg/kg (2980mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Gendai no Rinsho. Vol. 3, Pg. 675, 1969.