CAS No.111076-66-5,4-Aminobenzo-15-crown-5 hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111076-66-5
Name:	4-Aminobenzo-15-crown-5 hydrochloride

Formula:	C₁₄H₂₁NO₅^.HCl
Molecular Weight:	319.785
Synonyms:	1,4,7,10,13-Benzopentaoxacyclopentadecin-15-amine,2,3,5,6,8,9,11,12-octahydro-, hydrochloride (9CI);2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine hydrochloride;4'-Aminobenzo-15-crown-5 hydrochloride;
Melting Point:	228-230 °C(lit.)
Boiling Point:	464.4 °C at 760 mmHg
Flash Point:	256 °C
Solubility:	soluble
Appearance:	off-white to light grey-brown powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	72.17000
LogP:	2.47300

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Specification

The 4-Aminobenzo-15-crown-5 hydrochloride, with the cas registry number 111076-66-5, has the systematic name of 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine hydrochloride. It is a kind of off-white to light grey-brown powder. And the molecular formula of the chemical is C₁₄H₂₁NO₅^.HCl.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.11; (8)ACD/KOC (pH 7.4): 9.19; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.39 Å² ; (13)Flash Point: 256 °C; (14)Enthalpy of Vaporization: 72.58 kJ/mol; (15)Boiling Point: 464.4 °C at 760 mmHg; (16)Vapour Pressure: 8.37E-09 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O1c2c(OCCOCCOCCOCC1)ccc(N)c2
(2)InChI: InChI=1/C14H21NO5.ClH/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13;/h1-2,11H,3-10,15H2;1H
(3)InChIKey: HZNFLCQAHYOUST-UHFFFAOYAM