4-methylbenzene-1,3-diamine

• ChemBase ID: 108006
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Cc1ccc(N)cc1N
• Canonical SMILES: Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
• InChIKey: VOZKAJLKRJDJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,3-diamine
• IUPAC Traditional name: developer T
• Synonyms: 2,4-Diaminotoluene; 2,4-Toluenediamine; 4-Methyl-1,3-phenylenediamine; 4-Methyl-m-phenylenediamine; 2,4-Diaminotoluene; 4-methylbenzene-1,3-diamine; 4-Methyl-m-phenylenediamine; 2,4-DIAMINOTOLUENE; 4-Methyl-1,3-benzenediamine; Toluene-2,4-diamine; 1,3-Diamino-4-methylbenzene; 2,4-Diamino-1-methylbenzene; 2,4-Tolylenediamine; 3-Amino-4-methylaniline; 4-Methyl-1,3-benzendiamine; Eucanine GB; Fouramine J; Fourrine 94; Fourrine M; Pelagol Grey J; Pelagol J; Renal MD; TDA; Zoba GKE; m-Toluenediamine; m-Tolylenediamine; 2,4-二氨基甲苯; 2,4-甲苯二胺; 4-甲基-1,3-苯二胺; 4-甲基间苯二胺; 2,4-二氨基甲苯; 4-甲基间苯二胺

Database IDs

• CAS Number: 95-80-7
• EC Number: 202-453-1
• MDL Number: MFCD00007804
• Beilstein Number: 2205839
• PubChem SID: 24846558; 162094285; 24867792; 24869523; 24860152
• PubChem CID: 7261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48729223
• LogD (pH = 7.4): 0.82230073
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.380671 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101°C; 97-99 °C(lit.); 98-100 °C; 98-99 °C; 99°C
• Boiling Point: 283-285 °C(lit.); 283-285°C; 292°C
• Flash Point: 169°C(336°F)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: XS9625000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1709; UN1709
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 45-21-25-43-48/22-51/53-62-68; 45-21-25-43-48/22-62-68-51/53; R:21-25-36-43-45-51/53
• Safety Statements: 53-45-61; S:45-53-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H317-H341-H350-H361f-H373-H411; H301-H312-H317-H350-H341-H361-H373-H411-H401
• GHS Precautionary statements: P201-P273-P280-P301 + P310-P308 + P313; P273-P201-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1709 6.1/PG 3

Product Information

• Purity: ≥98.0% (NT); ≥99.0% (GC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis; puriss. p.a.; standard for GC; technical
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3C6H3(NH2)2

DETAILS

MP Biomedicals - 05205734

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101915

Packaging
50, 250 g in glass bottle

Toronto Research Chemicals - D416780

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)