2-methylbenzene-1,3-diamine

• ChemBase ID: 109669
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Cc1c(N)cccc1N
• Canonical SMILES: Nc1cccc(c1C)N
• InChI: InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
• InChIKey: RLYCRLGLCUXUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,3-diamine
• IUPAC Traditional name: 2,6-diaminotoluene
• Synonyms: 2,6-DIAMINOTOLUENE; 2,6-Toluenediamine; 2,6-Tolylenediamine; 2-Methyl-m-phenylenediamine; 2,6-Diaminotoluene; 2,6-Diaminotoluene; 2-Methyl-m-phenylenediamine; 2-Methyl-1,3-benzenediamine; Toluene-2,6-diamine; 1,3-Diamino-2-methylbenzene; 2,6-Diamino-1-methylbenzene; 2,6-Toluylenediamine; 2-Methyl-1,3-phenylenediamine; NSC 147490; 2,6-甲苯二胺; 2-甲基间苯二胺; 甲苯-2,6-二胺; 2,6-二氨基甲苯; 2,6-二氨基甲苯; 2-甲基-1,3-苯二胺; 2-甲基间苯二胺

Database IDs

• CAS Number: 823-40-5
• EC Number: 212-513-9
• MDL Number: MFCD00007800
• Beilstein Number: 2079476
• PubChem SID: 24869521; 24848882; 162095178
• PubChem CID: 13205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6253353
• LogD (pH = 7.4): 0.8255554
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.381521 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Grey Solid
• Melting Point: 104°C; 104-106 °C(lit.); 104-106°C; 104-106°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: XS9750000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 21/22-43-51/53-68; 21/22-43-68-51/53; R:21/22-40-43-51/53
• Safety Statements: 24-36/37-61; S:24-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H317-H341-H411; H341-H302-H312-H317-H411
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NH2)2
• Empirical Formula (Hill Notation): C7H10N2

DETAILS

MP Biomedicals - 05212119

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 148113

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - D416785

Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.

REFERENCES

• Franke, R., et al.: Carcinogenesis, 22, 1561 (2001)
• Benigni, R., et al.: Chem. Rev., 105, 1767 (2001)
• Benigni, R., et al.: Environ. Mol. Mutagen., 50, 152 (2001)