3-methylbenzene-1,2-diamine

• ChemBase ID: 90049
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Nc1c(cccc1N)C
• Canonical SMILES: Nc1c(C)cccc1N
• InChI: InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3
• InChIKey: AXNUJYHFQHQZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1,2-diamine
• IUPAC Traditional name: 2,3-diaminotoluene
• Synonyms: 2,3-Diaminotoluene; 3-Methyl-o-phenylenediamine; 3-methylbenzene-1,2-diamine; 3-Methyl-1,2-benzenediamine; Toluene-2,3-diamine; 1,2-Diamino-3-methylbenzene; 1-Methyl-2,3-phenylenediamine; 2,3-Toluylenediamine; 2,3-Tolylenediamine; 2-Amino-3-methylaniline; 3-Methyl-1,2-diaminobenzene; 3-Methyl-1,2-phenylenediamine; 2,3-Diaminotoluene; 3-Methyl-o-phenylenediamine; 2,3-Diaminotoluene 98%; 2,3-Toluenediamine; 2,3-二氨基甲苯; 2,3-二氨基甲苯

Database IDs

• CAS Number: 2687-25-4
• EC Number: 220-248-5
• MDL Number: MFCD00011589
• Beilstein Number: 907184
• PubChem SID: 24856468; 24860149; 162076904
• PubChem CID: 17593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74897796
• LogD (pH = 7.4): 0.82771206
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.381646 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Dark Red Solid
• Melting Point: 56-60°C; 59-65 °C; 59-65 °C(lit.); 61-63°C
• Boiling Point: 225°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: XS9550000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 21/22-36/37/38
• Safety Statements: 26; 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~96% (NT); ≥97.0% (GC); 97%; 98%
• Grade: technical
• Linear Formula: CH3C6H3(NH2)2

DETAILS

Sigma Aldrich - 272361

Packaging
5 g in glass bottle

Toronto Research Chemicals - D416825

Inducer of CYP1A activity, and possible mutagenic carcinogen.

REFERENCES

• McCoy, G., et al.: Carcinogen., 11, 1111 (1990)
• Veith, G., et al.: Environ. Sci. Technol., 29, 1267 (1990)
• Cheung, Y., et al.: Toxicol. App. Pharmacol., 139, 203 (1990)