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91215-79-1

Basic Information
CAS No.: 91215-79-1
Name: 4-AMINO-N-ETHYL-N-ISOPROPYLANILINE HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 91215-79-1 (4-AMINO-N-ETHYL-N-ISOPROPYLANILINE HYDROCHLORIDE)
Formula: C11H19ClN2
Molecular Weight: 178.277
Synonyms: 1,4-Benzenediamine,N-ethyl-N-(1-methylethyl)- (9CI);p-Phenylenediamine, N-ethyl-N-isopropyl-(7CI);
Melting Point: ~260 °C (dec.)
Boiling Point: 321.9 °C at 760 mmHg
Flash Point: 148.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 29.26000
LogP: 3.88670
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Specification

The 1,4-Benzenediamine,N1-ethyl-N1-(1-methylethyl)-, with CAS registry number 91215-79-1, has the systematic name of N-ethyl-N-(1-methylethyl)benzene-1,4-diamine hydrochloride. Besides this, it is also called 4-Amino-n-ethyl-n-isopropyl. And the chemical formula of this chemical is C11H19ClN2.

Physical properties of 1,4-Benzenediamine,N1-ethyl-N1-(1-methylethyl)-: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 17; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.26 Å2; (12)Enthalpy of Vaporization: 57.49 kJ/mol; (13)Vapour Pressure: 0.000212 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1,4-Benzenediamine,N1-ethyl-N1-(1-methylethyl)- 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: Cl.CCN(C(C)C)c1ccc(N)cc1
(2)InChI: InChI=1/C11H18N2.ClH/c1-4-13(9(2)3)11-7-5-10(12)6-8-11;/h5-9H,4,12H2,1-3H3;1H
(3)InChIKey: MRSCGJRIQPNDKW-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H18N2.ClH/c1-4-13(9(2)3)11-7-5-10(12)6-8-11;/h5-9H,4,12H2,1-3H3;1H
(5)Std. InChIKey: MRSCGJRIQPNDKW-UHFFFAOYSA-N