Name: 3-CHLORO-2,4-TRIMETHYLENENGLUTACONDIANIL HYDROCHLORIDE
SKU: 63857-00-1

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Basic Information

Molecular Structure:
CAS No.:	63857-00-1
Name:	3-CHLORO-2,4-TRIMETHYLENENGLUTACONDIANIL HYDROCHLORIDE
Article Data:	17

Formula:	C₂₀H₁₉ClN₂^.HCl
Molecular Weight:	359.298
Synonyms:	Benzenamine,N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclohexen-1-yl]methylene]-,monohydrochloride (9CI);N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]anilinemonohydrochloride;
EINECS:	613-390-8
Melting Point:	224 °C (dec.)(lit.)
Boiling Point:	473.9 °C at 760 mmHg
Flash Point:	240.4 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	24.39000
LogP:	6.93670

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Specification

The N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride, with CAS registry number 63857-00-1, belongs to the following product categories: (1)A; (2)Stains and Dyes; (3)Stains&Dyes, A to. It has the systematic name of N,N'-[(2-chlorocyclohex-1-en-1-yl-3-ylidene)di(E)methylylidene]dianiline hydrochloride (1:1). This chemical should be stored in cool, dry place in tightly closed containers.

Physical properties of N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride: (1)ACD/LogP: 4.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 37; (6)ACD/BCF (pH 7.4): 755; (7)ACD/KOC (pH 5.5): 141; (8)ACD/KOC (pH 7.4): 2906; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 24.39 Å²; (13)Enthalpy of Vaporization: 75.12 kJ/mol; (14)Vapour Pressure: 2.24E-09 mmHg at 25°C.

Uses of N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride: it can be used to produce 2-[4'-Chloro-7'-(1''-ethyl-3'',3''-dimethylindolin-2''-ylidene)-3',5'-(propane-1''',3'''-diyl)-1',3',5'-heptatrien-1'-yl]-1-ethyl-3,3-dimethylindolinium perchlorate. This reaction will need reagent NaOAc. The yield is about 81%.

When you are using this chemical, please be cautious about it as the following:
The N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride 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.Cl/C/2=C(/CCC/C\2=C\Nc1ccccc1)\C=N\c3ccccc3
(2)InChI: InChI=1/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H/b16-14+,23-15+;
(3)InChIKey: VFKQWKQWRNVXTA-LPYKZFQHBO
(4)Std. InChI: InChI=1S/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H/b16-14+,23-15+;
(5)Std. InChIKey: VFKQWKQWRNVXTA-LPYKZFQHSA-N