Boronic acid,B-[3-[(1E)-2-cyanoethenyl]phenyl]- supplier

Name
3-(3-BORONOPHENYL)ACRYLONITRILE
EINECS
CAS No. 850568-53-5
Density 1.2 g/cm³
Solubility
Melting Point 216-320 °C
Formula C₉H₈BNO₂
Boiling Point 423.4 °C at 760 mmHg
Molecular Weight 172.98
Flash Point 209.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [3-[(1E)-2-cyanoethenyl]phenyl]- (9CI);
PSA 64.25000
LogP -0.09682

Boronic acid,B-[3-[(1E)-2-cyanoethenyl]phenyl]- Specification

The Boronic acid,B-[3-[(1E)-2-cyanoethenyl]phenyl]-, with the CAS registry number 850568-53-5, is also known as (2E)-3-(3-Boronophenyl)acrylonitrile. It belongs to the product categories of Blocks; BoronicAcids; Carboxes. This chemical's molecular formula is C₉H₈BNO₂ and molecular weight is 172.98. What's more, its systematic name is called {3-[(E)-2-Cyanoethenyl]phenyl}boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Boronic acid,B-[3-[(1E)-2-cyanoethenyl]phenyl]- are: (1) ACD/LogP: 1.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.69; (4) ACD/LogD (pH 7.4): 1.57; (5) ACD/BCF (pH 5.5): 11.35; (6) ACD/BCF (pH 7.4): 8.62 ; (7) ACD/KOC (pH 5.5): 197.84; (8) ACD/KOC (pH 7.4): 150.28; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.57; (14) Molar Refractivity: 47.02 cm³; (15) Molar Volume: 143.3 cm³; (16) Surface Tension: 53.2 dyne/cm; (17) Density: 1.2 g/cm³; (18) Flash Point: 209.9 °C; (19) Enthalpy of Vaporization: 71.44 kJ/mol; (20) Boiling Point: 423.4 °C at 760 mmHg; (21) Vapour Pressure: 6.35E-08 mmHg at 25°C; (22) Melting Point: 216-320 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C=C\c1cc(B(O)O)ccc1
(2) InChI: InChI=1/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H/b4-2+
(3) InChIKey: YDSLGHLJEJPWNC-DUXPYHPUBN

Product Name

3-(3-BORONOPHENYL)ACRYLONITRILE

Boronic acid,B-[3-[(1E)-2-cyanoethenyl]phenyl]- Specification

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