4-methylbenzene-1,2-diamine

• ChemBase ID: 69649
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1(cc(c(cc1)N)N)C
• Canonical SMILES: Cc1ccc(c(c1)N)N
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• InChIKey: DGRGLKZMKWPMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,2-diamine
• IUPAC Traditional name: 3,4-diaminotoluene
• Synonyms: 4-methylbenzene-1,2-diamine; 3,4-Toluenediamine; 3,4-Diaminotoluene; 4-Methylbenzene-1,2-diamine; 4-Methyl-o-phenylenediamine; 4-Methyl-1,2-benzenediamine; Toluene-3,4-diamine; 1,2-Diamino-4-methylbenzene; 2-Amino-4-methylaniline; 2-Amino-5-methylaniline; 4-Methyl-1,2-diaminobenzene; 4-Methyl-1,2-phenylenediamine; 4-Methyl-2-aminoaniline; NSC 1495; 3,4-Diaminotoluene; 4-Methyl-o-phenylenediamine; 2-amino-4-methylphenylamine; 4-甲基邻苯二胺; 甲苯-3,4-二胺; 3,4-二氨基甲苯; 4-甲基邻苯二胺

Database IDs

• CAS Number: 496-72-0
• EC Number: 207-826-2
• MDL Number: MFCD00007728
• Beilstein Number: 507965
• PubChem SID: 24860746; 24893698; 162035375
• PubChem CID: 10332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7098325
• LogD (pH = 7.4): 0.8270925
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.380757 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 87-89 °C; 87-89 °C(lit.); 87-89°C°C; 91 - 93°C
• Boiling Point: 155-156 °C/18 mmHg(lit.); 155-156°C°C/18mm; 265°C
• Hydrophobicity(logP): 0.187

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: XS9820000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 20/21/22-36/37/38; 22-36-68-52/53
• Safety Statements: 26-36/37-61; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H341-H402-H412; H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 97%; 99%
• Grade: purum
• Purified By: sublimation
• Linear Formula: CH3C6H3(NH2)2

DETAILS

Sigma Aldrich - D26024

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 339938

Packaging
1 g in glass bottle

Toronto Research Chemicals - D416810

5-Methylbenzotriazole intermediate.

REFERENCES

• Vitale, G., et al.: Med. Chem., 5, 507 (2009)
• El-Sharief, A., et al.: Eur. J. Med. Chem., 44, 4315 (2009)
• Potter, A., et al.: Bioorg. Med. Chem. Lett., 20, 586 (2009)