2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)- supplier

Name
CAFFEIC ACID
EINECS 206-361-2
CAS No. 501-16-6
Article Data167
CAS DataBase
Density 1.478 g/cm³
Solubility ethanol: 50 mg/mL
Melting Point 211-213 °C(lit.)
Formula C₉H₈O₄
Boiling Point 416.8 °C at 760 mmHg
Molecular Weight 180.16
Flash Point 220 °C
Transport Information
Appearance Yellow to tan powder
Safety 26-36/37/39
Risk Codes 36/37/38-40-63-68
Molecular Structure
Hazard Symbols Xn
Synonyms 2-Propenoicacid, 3-(3,4-dihydroxyphenyl)-, (E)-;Cinnamic acid, 3,4-dihydroxy-, (E)-(8CI);Cinnamic acid, 3,4-dihydroxy-, trans- (7CI);(2E)-(3,4-Dihydroxyphenyl)-2-propenoic acid;(E)-3,4-Dihydroxycinnamic acid;(E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid;(E)-Caffeic acid;3,4-Dihydroxy-trans-cinnamic acid;trans-3,4-Dihydroxycinnamic acid;trans-Caffeic acid;(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid;
PSA 77.76000
LogP 1.19560

2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)- Specification

The 2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-, with the CAS registry number 501-16-6, is also known as (2E)-(3,4-Dihydroxyphenyl)-2-propenoic acid. Its EINECS number is 206-361-2. This chemical's molecular formula is C₉H₈O₄ and molecular weight is 180.16. What's more, its systematic name is (2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid.

Physical properties of 2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)- are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.39; (4)ACD/LogD (pH 7.4): -2.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 47.47 cm³; (15)Molar Volume: 121.8 cm³; (16)Polarizability: 18.81×10^-24cm³; (17)Surface Tension: 77.8 dyne/cm; (18)Density: 1.478 g/cm³; (19)Flash Point: 220 °C; (20)Enthalpy of Vaporization: 70.65 kJ/mol; (21)Boiling Point: 416.8 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-07 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. Besides, it has limited evidence of a carcinogenic effect and a possible risk of harm to the unborn child. What's more, it has a possible risk of irreversible effects. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
(2)InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
(3)InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N

Product Name

CAFFEIC ACID

2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)- Specification

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