Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI) supplier

Name
TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID
EINECS
CAS No. 216394-04-6
Density 1.32g/cm³
Solubility
Melting Point 289-291°C
Formula C₈H₈BNO₄
Boiling Point 412.6 °C at 760 mmHg
Molecular Weight 192.967
Flash Point 203.3 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms 4-[(E)-2-NITROVINYL]BENZENEBORONIC ACID;4-[(E)-2-NITROVINYL]PHENYLBORONIC ACID;RARECHEM AH PB 0080;TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID;TRANS-4-(BETA-NITROVINYL)PHENYLBORONIC ACID;4-Borono-trans-beta-nitrostyrene~trans-4-(beta-Nitrovinyl)phenylboronic acid;Trans-4-(NiTrovinyl)phenylboronic acid;4-borono-trans-á-nitrostyrene
PSA 86.28000
LogP 0.13700

Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI) Specification

The Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI), with CAS registry number 216394-04-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)NitroCompounds. It has the systematic name of {4-[(E)-2-nitroethenyl]phenyl}boronic acid. And the chemical formula of this chemical is C₈H₈BNO₄.

Physical properties of Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI): (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 8.28; (6)ACD/BCF (pH 7.4): 4.81; (7)ACD/KOC (pH 5.5): 157.59; (8)ACD/KOC (pH 7.4): 91.52; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.28 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 48.49 cm³; (15)Molar Volume: 145.3 cm³; (16)Polarizability: 19.22×10^-24cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 203.3 °C; (20)Enthalpy of Vaporization: 70.15 kJ/mol; (21)Boiling Point: 412.6 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI) irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)\C=C\c1ccc(B(O)O)cc1
(2)InChI: InChI=1/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H/b6-5+
(3)InChIKey: GMEGTAODWQPCOD-AATRIKPKBB
(4)Std. InChI: InChI=1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H/b6-5+
(5)Std. InChIKey: GMEGTAODWQPCOD-AATRIKPKSA-N

Product Name

TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID

Boronic acid,[4-[(1E)-2-nitroethenyl]phenyl]- (9CI) Specification

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