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| CAS No.: | 16642-93-6 |
|---|---|
| Name: | 3-Cyanocinnamic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C10H7NO2 |
| Molecular Weight: | 173.171 |
| Synonyms: | 2-Propenoicacid, 3-(3-cyanophenyl)-, (E)-;Cinnamic acid, m-cyano-, (E)- (8CI);(2E)-3-(3-Cyanophenyl)-2-propenoic acid;trans-3-(3-Cyanophenyl)-2-propenoicacid;trans-3-(3-Cyanophenyl)acrylic acid;3-Cyanocinnamic acid; |
| Density: | 1.262 g/cm3 |
| Boiling Point: | 357.908 °C at 760 mmHg |
| Flash Point: | 170.257 °C |
| PSA: | 61.09000 |
| LogP: | 1.65608 |
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- Total:33 Page 1 of 1 1
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Specification
The systematic name of 3-Cyanocinnamic acid is (2E)-3-(3-cyanophenyl)prop-2-enoic acid. With the CAS registry number 16642-93-6, it is also named as 2-Propenoic acid,3-(3-cyanophenyl)-, (2E)-. In addition, its molecular formula is C10H7NO2 and its molecular weight is 173.17.
The other characteristics of 3-Cyanocinnamic acid can be summarized as: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 61.09 Å2; (11)Index of Refraction: 1.597; (12)Molar Refractivity: 46.768 cm3; (13)Molar Volume: 137.271 cm3; (14)Polarizability: 18.54×10-24cm3; (15)Surface Tension: 59.493 dyne/cm; (16)Density: 1.262 g/cm3; (17)Flash Point: 170.257 °C; (18)Enthalpy of Vaporization: 63.662 kJ/mol; (19)Boiling Point: 357.908 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc1cc(/C=C/C(O)=O)ccc1
(2)InChI: InChI=1/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4+
(3)InChIKey: WEYFZKRRQZYAJI-SNAWJCMRBD
(4)Std. InChI: InChI=1S/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4+
(5)Std. InChIKey: WEYFZKRRQZYAJI-SNAWJCMRSA-N