4,5-dimethylbenzene-1,2-diamine

• ChemBase ID: 2878
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: Cc1cc(N)c(N)cc1C
• Canonical SMILES: Cc1cc(N)c(cc1C)N
• InChI: InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
• InChIKey: XSZYBMMYQCYIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 4,5-dimethylbenzene-1,2-diamine
• Synonyms: 4,5-Dimethyl-1,2-Phenylenediamine; 4,5-Diamino-o-xylene; 4,5-Dimethylphenylene-1,2-diamine; 4,5-Dimethylbenzene-1,2-diamine 98+%; 4,5-DIAMINO-1,2-DIMETHYLBENZENE; 4,5-Dimethyl-1,2-phenylenediamine; 4,5-Dimethylbenzene-1,2-diamine; 4,5-Dimethyl-1,2-phenylenediamine; 4,5-Dimethyl-o-phenylenediamine monohydrate; 2-amino-4,5-dimethylphenylamine; 4,5-二甲基邻苯二胺; 4,5-二甲基-1,2-苯二胺; 4,5-二甲基-o-苯二胺单水合物

Database IDs

• CAS Number: 3171-45-7
• EC Number: 221-635-1
• MDL Number: MFCD00007729
• PubChem SID: 160966325; 24893538; 46505286
• PubChem CID: 76635

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1576024
• LogD (pH = 7.4): 1.3393412
• Log P: 1.3422366
• Molar Refractivity: 45.5412 cm^3
• Polarizability: 16.145996 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -1.02
• Solubility (Water): 1.31e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 127-129 °C(lit.); 127-129°C; 127-129°C
• Hydrophobicity(logP): 0.636

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Linear Formula: (CH3)2C6H2(NH2)2

DETAILS

MP Biomedicals - 05202900

MP Biomedicals Rare Chemical collection

DrugBank - DB03180

Drug information: experimental

Sigma Aldrich - D176605

Packaging
5, 25 g in glass bottle
Application
Employed in the preparation of transition metal complexes1 and quinoxalinones.2