2,5-dimethylaniline

• ChemBase ID: 1920
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: Cc1ccc(C)c(N)c1
• Canonical SMILES: Cc1ccc(c(c1)N)C
• InChI: InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
• InChIKey: VOWZNBNDMFLQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylaniline
• IUPAC Traditional name: 2,5-xylidine
• Synonyms: 2-Amino-p-xylene; 2,5-Dimethylaniline 98%; 2,5-Xylidine; 2-Amino-1,4-dimethylbenzene; 2,5-Dimethylaniline; 2,5-DIMETHYLANILINE; 2,5-Xylidine; 2,5-二甲苯胺; 2-氨基-1,4-二甲苯; 2-氨基对二甲苯; 2,5-二甲基苯胺

Database IDs

• CAS Number: 95-78-3
• EC Number: 202-451-0; 215-091-4
• MDL Number: MFCD00007743
• Beilstein Number: 2205178
• Merck Index: 1410084
• PubChem SID: 46508418; 160965375; 24846569
• PubChem CID: 7259

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.113645
• LogD (pH = 7.4): 2.1703885
• Log P: 2.1711626
• Molar Refractivity: 40.8408 cm^3
• Polarizability: 15.0286255 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.79
• LOG S: -1.38
• Solubility (Water): 5.07e+00 g/l

PROPERTIES

Physical Property

• Solubility: 5.6 mg/mL at 12 oC [CHEM INSPECT TEST INST (1992)]
• Melting Point: 11.5 °C(lit.); 11.5°C; 11-12°C; 15°C
• Boiling Point: 216-218°C; 217°C; 218 °C(lit.); 218°C
• Flash Point: 204.8 °F; 93°C; 93°C(199°F); 96 °C
• Density: 0.973; 0.973 g/mL at 25 °C(lit.); 0.979 g/ml
• Refractive Index: 1.5590; n20/D 1.559(lit.)
• Hydrophobicity(logP): 1.83 [DEBNATH,AK ET AL. (1992)]

Safety Information

• Storage Warning: Toxic/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• RTECS: ZE9100000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1711; UN1711
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-51/53; R:23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H227-H411; H301-H311-H331-H373-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311; P280H-P273-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1711 6.1/PG 2

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: (CH3)2C6H3NH2

DETAILS

MP Biomedicals - 05202348

MP Biomedicals Rare Chemical collection

DrugBank - DB02163

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 102253

Packaging
100 mL in glass bottle