1,2,4-trimethylbenzene

• ChemBase ID: 89782
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
• InChIKey: GWHJZXXIDMPWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethylbenzene
• IUPAC Traditional name: 1,2,4-trimethylbenzene
• Synonyms: 1,3,4-Trimethylbenzene; 1,2,4-Trimethylbenzene; Asymmetrical trimethylbenzene; psi-cumene; 1,2,4-TRIMETHYLBENZENE; 1,2,4-TRIMETHYLBENZENE, CERTIFIED GRADE; PSEUDOCUMENE; Pseudocumene; 1,2,4-Trimethylbenzene 98%; 1,2,4-三甲基苯; 偏三甲苯

Database IDs

• CAS Number: 95-63-6
• EC Number: 247-099-9; 202-436-9
• MDL Number: MFCD00008527
• Beilstein Number: 1903005
• Merck Index: 147915
• PubChem SID: 24870889; 24887979; 24900445; 162076638
• PubChem CID: 7247
• CHEBI ID: 34039
• Chemspider ID: 6977
• KEGG ID: C14533
• Wikipedia Title: 1,2,4-Trimethylbenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.51351
• LogD (pH = 7.4): 3.51351
• Log P: 3.51351
• Molar Refractivity: 41.1816 cm^3
• Polarizability: 15.690216 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol, benzene, ether
• Apperance: Liquid
• Melting Point: -43.78 °C; -44 °C(lit.); -44°C; -44°C; -60.5 °C (-77 °F); -60.5°C
• Boiling Point: 166-169 °C; 168 °C(lit.); 168°C; 169.5 °C (337 °F); 169.5°C; 169-171 °C; 169-171°C
• Flash Point: 118.4 °F; 48 °C; 48°C; 48.8°C; 48°C(118°F)
• Auto Ignition Point: 500 °C (932 °F); 959 °F
• Density: 0.876; 0.876 g/mL at 20 °C(lit.); 0.8761 g/cm3; 0.8802 (water = 1); 0.8802 g/ml; 0.882
• Refractive Index: 1.504; 1.5040; n20/D 1.504(lit.); n20/D 1.505
• Vapor Pressure: 1 mm Hg at 13.6 °C; 4.5 mmHg ( 37.7 °C)
• Vapor Density: 4.1 (vs air); 4.14 (air = 1)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Flammable/Harmful/Irritant
• RTECS: DC3325000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; 3295; UN3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20-36/37/38-51/53; R:10-20-36/37/38-51/53
• Safety Statements: 26-61; S:16-26-45-61
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 6.4 %
• GHS Hazard statements: H226-H315-H319-H332-H335-H411; H226-H332-H315-H319-H335-H411-H401
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ≥97.0% (GC); ≥98.5% (GC); ≥99.5% (GC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis; puriss.; puriss. p.a.; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H3(CH3)3

DETAILS

MP Biomedicals - 02157071

1 ml = approx. 0.89 g

MP Biomedicals - 05218536

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T73601

Packaging
2 L in glass bottle
25, 500 mL in glass bottle