CAS No.913835-78-6,3-(BENZYLAMINO)-5-NITROBENZENEBORONIC ACID HYDROCHLORIDE 95 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	913835-78-6
Name:	3-(BENZYLAMINO)-5-NITROBENZENEBORONIC ACID HYDROCHLORIDE 95

Formula:	C₁₃H₁₄BClN₂O₄
Molecular Weight:	308.52526
Synonyms:	Boronicacid, [3-nitro-5-[(phenylmethyl)amino]phenyl]-, monohydrochloride (9CI);
Melting Point:	210-212°C
Boiling Point:	526.2 °C at 760 mmHg
Flash Point:	272 °C
Hazard Symbols:	Xi
PSA:	98.31000
LogP:	2.28490

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Specification

The Boronicacid, B-[3-nitro-5-[(phenylmethyl)amino]phenyl]-, hydrochloride (1:1), with CAS registry number 913835-78-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [3-(benzylamino)-5-nitro-phenyl]boronic acid hydrochloride. This chemical should be kept cold. And the chemical formula of this chemical is C₁₃H₁₄BClN₂O₄.

Physical properties of Boronicacid, B-[3-nitro-5-[(phenylmethyl)amino]phenyl]-, hydrochloride (1:1): (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 1.85; (5)#H bond acceptors: 6; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 98.31 Å²; (9)Flash Point: 272 °C; (10)Enthalpy of Vaporization: 84.26 kJ/mol; (11)Boiling Point: 526.2 °C at 760 mmHg; (12)Vapour Pressure: 6.71E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)[N+](=O)[O-])NCc2ccccc2)(O)O.Cl
(2)InChI: InChI=1/C13H13BN2O4.ClH/c17-14(18)11-6-12(8-13(7-11)16(19)20)15-9-10-4-2-1-3-5-10;/h1-8,15,17-18H,9H2;1H
(3)InChIKey: YSXGPPOSKCOXDK-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H13BN2O4.ClH/c17-14(18)11-6-12(8-13(7-11)16(19)20)15-9-10-4-2-1-3-5-10;/h1-8,15,17-18H,9H2;1H
(5)Std. InChIKey: YSXGPPOSKCOXDK-UHFFFAOYSA-N