3-Cyanocinnamic acid supplier

Name
3-Cyanocinnamic acid
EINECS
CAS No. 16642-93-6
Article Data11
CAS DataBase
Density 1.262 g/cm³
Solubility
Melting Point
Formula C₁₀H₇NO₂
Boiling Point 357.908 °C at 760 mmHg
Molecular Weight 173.171
Flash Point 170.257 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 61.09000
LogP 1.65608

3-Cyanocinnamic acid 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

Product Name

3-Cyanocinnamic acid

3-Cyanocinnamic acid Specification

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