4,5-dimethoxybenzene-1,2-bis(aminium) dichloride

• ChemBase ID: 302435
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: COc1cc(c(cc1OC)[NH2+])[NH2+].[Cl-].[Cl-]
• Canonical SMILES: COc1cc([NH2+])c(cc1OC)[NH2+].[Cl-].[Cl-]
• InChI: InChI=1S/C8H12N2O2.2ClH/c1-11-7-3-5(9)6(10)4-8(7)12-2;;/h3-4H,9-10H2,1-2H3;2*1H
• InChIKey: ORAAOAMEUMZGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxybenzene-1,2-bis(aminium) dichloride
• IUPAC Traditional name: 4,5-dimethoxybenzene-1,2-bis(aminium) dichloride
• Synonyms: 4,5-Dimethoxy-o-phenylenediamine dihydrochloride; 4,5-二甲氧基-邻苯二胺二盐酸盐

Database IDs

• CAS Number: 131076-14-7
• MDL Number: MFCD00190674
• Beilstein Number: 3714004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.05725162
• LogD (pH = 7.4): -7.1969256E-4
• Log P: 5.1376668E-5
• Molar Refractivity: 68.8468 cm^3
• Polarizability: 18.236816 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 265°C dec.

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%