2,4,6-trimethylbenzene-1,3-diamine

• ChemBase ID: 58795
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(cc(c(c1C)N)C)C)N
• Canonical SMILES: Cc1cc(C)c(c(c1N)C)N
• InChI: InChI=1S/C9H14N2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,10-11H2,1-3H3
• InChIKey: ZVDSMYGTJDFNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1,3-diamine
• IUPAC Traditional name: 2,4,6-trimethylbenzene-1,3-diamine
• Synonyms: 2,4,6-Trimethylbenzene-1,3-diamine; 2,4,6-Trimethyl-1,3-phenylenediamine; 2,4-Diamino-1,3,5-trimethylbenzene; 2,4-Diaminomesitylene; 2,4,6-Trimethyl-m-phenylenediamine; 2,4,6-三甲基-1,3-苯二胺; 2,4-二氨基-1,3,5-三甲基苯; 2,4-二氨基均三甲苯; 2,4,6-三甲基间苯二胺

Database IDs

• CAS Number: 3102-70-3
• EC Number: 221-456-9
• MDL Number: MFCD00010149
• Beilstein Number: 2717221
• PubChem SID: 24889692; 162063558; 24855891
• PubChem CID: 76547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6496928
• LogD (pH = 7.4): 1.8523588
• Log P: 1.855658
• Molar Refractivity: 50.5824 cm^3
• Polarizability: 17.912193 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.); 89-93 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: CZ1607000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC/NT); 95+%; 96%
• Grade: purum
• Linear Formula: (CH3)3C6H(NH2)2

DETAILS

Sigma Aldrich - 263885

Packaging
25, 100 g in glass bottle