1-N,1-N-dimethylbenzene-1,4-bis(aminium) dichloride

• ChemBase ID: 105930
• Molecular Formular: C8H12Cl2N2
• Molecular Mass: 207.10028
• Monoisotopic Mass: 206.03775375
• SMILES: [Cl-].[Cl-].C[N+](C)c1ccc([NH2+])cc1
• Canonical SMILES: [NH2+]c1ccc(cc1)[N+](C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C8H12N2.2ClH/c1-10(2)8-5-3-7(9)4-6-8;;/h3-6H,9H2,1-2H3;2*1H
• InChIKey: IAEDWDXMFDKWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethylbenzene-1,4-bis(aminium) dichloride
• IUPAC Traditional name: 1-N,1-N-dimethylbenzene-1,4-bis(aminium) dichloride
• Synonyms: N,N-DIMETHYL-p-PHENYLENEDIAMINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 536-46-9
• EC Number: 208-635-7
• PubChem SID: 162087192
• PubChem CID: 44134680

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.047667995
• LogD (pH = 7.4): 1.1568817
• Log P: 1.2523637
• Molar Refractivity: 65.7138 cm^3
• Polarizability: 16.896532 Å^3
• Polar Surface Area: 32.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222°C (dec)

Safety Information

• Storage Condition: 0°C
• RTECS: ST1300000
• European Hazard Symbols: Toxic (T)
• UN Number: 1673
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25-40
• Safety Statements: S:28-45-53-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

DETAILS

MP Biomedicals - 02195148

Dihydrochloride
(p-Aminodimethylaniline)
This product darkens when exposed to air.