2-methylbenzene-1,4-diamine; sulfuric acid

• ChemBase ID: 110161
• Molecular Formular: C7H12N2O4S
• Molecular Mass: 220.24618
• Monoisotopic Mass: 220.05177787
• SMILES: OS(=O)(=O)O.Cc1cc(N)ccc1N
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
• InChIKey: KZTWOUOZKZQDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: 2,5-diaminotoluene; sulfuric acid
• Synonyms: 2-Methyl-p-phenylenediamine sulfate salt; 2,5-Toluenediamine sulfate; 2-Methyl-p-phenylenediamine sulfate salt; 2,5-Diaminotoluene sulfate; 2,5-DIAMINOTOLUENE SULFATE; 2-Methylbenzene-1,4-diamine sulfate; 2,5-二氨基甲苯 硫酸盐; 2,5-二氨基甲苯 硫酸盐; 2,5-甲苯二胺硫酸盐; 2,5-二氨基甲苯硫酸盐

Database IDs

• CAS Number: 615-50-9
• EC Number: 210-431-8
• MDL Number: MFCD00013003
• Beilstein Number: 3755478
• PubChem SID: 162096370; 24869519; 24860200; 24849428
• PubChem CID: 22856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20563631
• LogD (pH = 7.4): 0.77559495
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.38005 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: XT0525000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21-25-43-51/53; R:20/21-25-43-51/53
• Safety Statements: 24-37-45-61; S:24-37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H317-H332-H411
• GHS Precautionary statements: P273-P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95% (T); 97%
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: CH3C6H3(NH2)2 · H2SO4

DETAILS

MP Biomedicals - 05213958

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 154334

Packaging
100, 500 g in glass bottle