3,4-dimethylaniline

• ChemBase ID: 2724
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: Cc1ccc(N)cc1C
• Canonical SMILES: Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
• InChIKey: DOLQYFPDPKPQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylaniline
• IUPAC Traditional name: 3,4-dimethylaniline
• Synonyms: 3,4-Dimethylaniline; 4-Amino-o-xylene; 3,4-Xylidine; 1-Amino-3,4-dimethylbenzene; 4-Amino-1,2-dimethylbenzene; 3,4-Dimethylaniline; 1-amino-3,4-dimethylbenzene; 3,4-二甲苯胺; 4-氨基-1,2-二甲基苯; 4-氨基邻二甲苯; 3,4-二甲基苯胺

Database IDs

• CAS Number: 95-64-7
• EC Number: 202-437-4
• MDL Number: MFCD00007810
• Beilstein Number: 507414
• Merck Index: 1410084
• PubChem SID: 24847724; 46508447; 24864160; 160966173
• PubChem CID: 7248

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0019784
• LogD (pH = 7.4): 2.168559
• Log P: 2.1711626
• Molar Refractivity: 40.8408 cm^3
• Polarizability: 15.027981 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.82
• LOG S: -1.43
• Solubility (Water): 4.48e+00 g/l

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 48-52°C; 48-52°C; 49-51 °C(lit.); 49-52 °C
• Boiling Point: 226 °C(lit.); 226-228°C; 226-228°C
• Flash Point: 107 °C; 107°C; 224.6 °F; 98°C(208°F)
• Density: 1.076

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• RTECS: ZE9450000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3452; UN3452
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311; P280H-P273-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3452 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)2C6H3NH2

DETAILS

DrugBank - DB03018

Drug information: experimental

Sigma Aldrich - 126373

Packaging
100 g in glass bottle