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1,4-Benzenediamine,N1-(4-methoxyphenyl)-, hydrochloride (1:1)

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Name

1,4-Benzenediamine,N1-(4-methoxyphenyl)-, hydrochloride (1:1)

EINECS 222-652-7
CAS No. 3566-44-7 Density 1.178 g/cm3
PSA 47.28000 LogP 4.47720
Solubility Soluble in water Melting Point 249-255 °C(lit.)
Formula C13H15ClN2O Boiling Point 388.7 °C at 760 mmHg
Molecular Weight 250.72 Flash Point 188.9 °C
Transport Information N/A Appearance Grey-blue crystalline powder
Safety 36/37/39-45 Risk Codes 23/24/25
Molecular Structure Molecular Structure of 3566-44-7 (VARIAMINE BLUE B) Hazard Symbols ToxicT
Synonyms

1,4-Benzenediamine,N-(4-methoxyphenyl)-, monohydrochloride (9CI);Variamine Blue (6CI);p-Phenylenediamine,N-(p-methoxyphenyl)-, monohydrochloride (8CI);4-Amino-4'-methoxydiphenylaminemonohydrochloride;N-(4-Methoxyphenyl)-p-phenylenediamine monohydrochloride;Variamine Blue B hydrochloride;

 

1,4-Benzenediamine,N1-(4-methoxyphenyl)-, hydrochloride (1:1) Specification

The 1,4-Benzenediamine,N1-(4-methoxyphenyl)-, hydrochloride (1:1), with the CAS registry number 3566-44-7, is also known as 1,4-Benzenediamine, N-(4-methoxyphenyl)-, monohydrochloride. Its EINECS number is 222-652-7. This chemical's molecular formula is C13H15ClN2O and molecular weight is 250.72. What's more, its systematic name is N-(4-methoxyphenyl)benzene-1,4-diamine hydrochloride (1:1). It should be sealed and stored in dark, ventilated and dry places.

Physical properties of 1,4-Benzenediamine,N1-(4-methoxyphenyl)-, hydrochloride (1:1) are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 3.68; (6)ACD/BCF (pH 7.4): 5.1; (7)ACD/KOC (pH 5.5): 80.41; (8)ACD/KOC (pH 7.4): 111.58; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 15.71 Å2; (13)Flash Point: 188.9 °C; (14)Enthalpy of Vaporization: 63.79 kJ/mol; (15)Boiling Point: 388.7 °C at 760 mmHg; (16)Vapour Pressure: 3.01E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Cl.O(c2ccc(Nc1ccc(N)cc1)cc2)C
(2)InChI: InChI=1/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;1H
(3)InChIKey: HPQQXLXIGHOKNZ-UHFFFAOYAN

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