CAS No.101-16-6,3-Methoxydiphenylamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	101-16-6
Name:	3-Methoxydiphenylamine
Article Data:	64

Formula:	C₁₃H₁₃NO
Molecular Weight:	199.252
Synonyms:	m-Anisidine,N-phenyl- (6CI,7CI,8CI);3-Methoxy-N-phenylaniline;N-(3-Methoxyphenyl)-N-phenylamine;N-(m-Methoxyphenyl)aniline;N-Phenyl-m-anisidine;m-Methoxydiphenylamine;
EINECS:	202-921-5
Density:	1.11 g/cm³
Melting Point:	72-74 °C
Boiling Point:	329.8 °C at 760 mmHg
Flash Point:	132 °C
Appearance:	Buff color powder form
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	21.26000
LogP:	3.51180

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Specification

The IUPAC name of 3-Methoxydiphenylamine is 3-methoxy-N-phenylaniline. With the CAS registry number 101-16-6, it is also named as N-Phenyl-m-anisidine. The product's categories are Intermediates of Dyes and Pigments; Stains and Dyes; Stains & Dyes, A to. The formula is C₁₃H₁₃NO and the molecular weight is 199.25.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 138.27; (6)ACD/BCF (pH 7.4): 138.27; (7)ACD/KOC (pH 5.5): 1185.6; (8)ACD/KOC (pH 7.4): 1185.61; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 62.3 cm³; (14)Molar Volume: 179.4 cm³; (15)Polarizability: 24.69×10^-24 cm³; (16)Surface Tension: 42.1 dyne/cm; (17)Enthalpy of Vaporization: 57.24 kJ/mol; (18)Vapour Pressure: 0.000173 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 199.099714; (21)MonoIsotopic Mass: 199.099714; (22)Topological Polar Surface Area: 21.3; (23)Heavy Atom Count: 15; (24)Complexity: 177.

Preparation of 3-Methoxydiphenylamine: It can be obtained by aniline and 3-iodo-anisole. This reaction needs reagents (1,1'-bis(diphenylphosφno)ferrocene)PdCl₂, 1,1'-bis(diphenylphosphino)ferrocene/Pd, sodium tert-butoxide and solvent tetrahydrofuran at temperature of 100 °C. The reaction time is 3 hours. The yield is 92%.

Uses of 3-Methoxydiphenylamine: It is used as intermediate of dye, medicine and rubber. It also can react with 4,4'-diiodo-biphenyl to get N,N'-Bis-(m-methoxyphenyl)-N,N'-diphenylbenzidin. This reaction which is a kind of Ullmann condensation needs reagents 1,10-phenanthroline, cuprous chloride, potassium hydroxide and solvent toluene at temperature of 130 °C. The reaction time is 5 hours. The yield is 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O(c2cccc(Nc1ccccc1)c2)C
2. InChI:InChI=1/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
3. InChIKey:MKASXAGBWHIGCF-UHFFFAOYAJ