2,5-dimethylbenzene-1,4-diamine

• ChemBase ID: 88536
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: Nc1cc(c(cc1C)N)C
• Canonical SMILES: Cc1cc(N)c(cc1N)C
• InChI: InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3
• InChIKey: BWAPJIHJXDYDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 4-amino-2,5-dimethylaniline
• Synonyms: 2,5-Dimethyl-1,4-phenylenediamine; 1,4-Diamino-2,5-dimethylbenzene; 2,5-Dimethylphenylene-1,4-diamine; 2,5-Diamino-p-xylene; 2,5-Dimethylbenzene-1,4-diamine; 2,5-二甲基-1,4-苯二胺

Database IDs

• CAS Number: 6393-01-7
• EC Number: 229-003-7
• MDL Number: MFCD00052675
• PubChem SID: 162075477; 24860080
• PubChem CID: 160824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35244983
• LogD (pH = 7.4): 1.2948309
• Log P: 1.3422366
• Molar Refractivity: 45.5412 cm^3
• Polarizability: 16.145918 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150 °C(lit.); 149-150°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)2C6H2(NH2)2

DETAILS

Sigma Aldrich - 336068

Packaging
5, 25 g in glass bottle