4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline hydrate dihydrochloride

• ChemBase ID: 133739
• Molecular Formular: C16H24Cl2N2O
• Molecular Mass: 331.28056
• Monoisotopic Mass: 330.12656876
• SMILES: Cc1cc(cc(c1N)C)c1cc(c(c(c1)C)N)C.O.Cl.Cl
• Canonical SMILES: Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N.O.Cl.Cl
• InChI: InChI=1S/C16H20N2.2ClH.H2O/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;/h5-8H,17-18H2,1-4H3;2*1H;1H2
• InChIKey: KVCWTKDFVVSVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline hydrate dihydrochloride
• IUPAC Traditional name: tetramethylbenzidine hydrate dihydrochloride
• Synonyms: TMB dihydrochloride; 3,3′,5,5′-Tetramethylbenzidine dihydrochloride hydrate; TMB 二盐酸盐; 3,3′,5,5′-四甲基联苯胺 二盐酸盐 水合物

Database IDs

• CAS Number: 207738-08-7
• MDL Number: MFCD00150104
• PubChem SID: 24900558; 162228016; 24888956; 24888547
• PubChem CID: 19083738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.980853
• LogD (pH = 7.4): 4.015844
• Log P: 4.016305
• Molar Refractivity: 80.7598 cm^3
• Polarizability: 30.724943 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (calc. on dry substance, AT); 97%
• Grade: purum
• Impurities: ≤6% water
• Linear Formula: [-C6H2(CH3)2-4-NH2]2·2HCl·xH2O

DETAILS

Sigma Aldrich - T8768

Application
联苯胺的非致癌性替代品。

Sigma Aldrich - 87750

Application
Noncarcinogenic substitute for benzidine.

Sigma Aldrich - 861510

Application
Convenient water-soluble form of TMB for determination of peroxidase.
Noncarcinogenic substitute for benzidine.
Packaging
1 g in glass bottle