4-(4-amino-3-methylphenyl)-2-methylaniline hydrate dihydrochloride

• ChemBase ID: 137462
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: Cc1cc(ccc1N)c1ccc(c(c1)C)N.O.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1C)c1ccc(c(c1)C)N.O.Cl.Cl
• InChI: InChI=1S/C14H16N2.2ClH.H2O/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;;/h3-8H,15-16H2,1-2H3;2*1H;1H2
• InChIKey: HDHKKIQVKAZZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-methylphenyl)-2-methylaniline hydrate dihydrochloride
• IUPAC Traditional name: tolidine hydrate dihydrochloride
• Synonyms: 3,3′-Dimethylbenzidine dihydrochloride; o-Tolidine dihydrochloride hydrate; 3,3′-二甲基联苯胺 二盐酸盐; 联邻甲苯胺 二盐酸盐 水合物

Database IDs

• CAS Number: 304671-77-0
• MDL Number: MFCD00150103
• PubChem SID: 162231724; 24861333
• PubChem CID: 66822438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9398131
• LogD (pH = 7.4): 2.9888072
• Log P: 2.9894621
• Molar Refractivity: 70.6774 cm^3
• Polarizability: 27.19773 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >340 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22.1-51/53
• Safety Statements: 53.1-45-61
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: ACS reagent
• Ignition Residue: ≤0.1%
• Linear Formula: [-C6H3(CH3)-4-NH2]2 · 2HCl · xH2O