1,2,3-trimethylbenzene

• ChemBase ID: 109000
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: Cc1cccc(C)c1C
• Canonical SMILES: Cc1c(C)cccc1C
• InChI: InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
• InChIKey: FYGHSUNMUKGBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethylbenzene
• IUPAC Traditional name: 1,2,3-trimethylbenzene
• Synonyms: HEMIMELLITENE; Hemellitol; Hemimellitol, Hemimelithol; Hemimellitine; Hemimellitene; 1,2,3-Trimethylbenzene; 1,2,3-Trimethylbenzene; 联三甲苯; 1,2,3-三甲基苯

Database IDs

• CAS Number: 526-73-8
• EC Number: 208-394-8
• MDL Number: MFCD00008520
• Beilstein Number: 1903410
• PubChem SID: 24869542; 24900444; 162095679
• PubChem CID: 10686
• CHEBI ID: 34037
• Chemspider ID: 10236
• Wikipedia Title: 1,2,3-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: 15.690468 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25 °C(lit.); -25°C
• Boiling Point: 175 - 176°C; 175-176 °C(lit.)
• Flash Point: 127.4 °F; 48.3333333333333°C (119°F); 53 °C
• Auto Ignition Point: 878 °F
• Density: 0.894 g/mL; 0.894 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)
• Vapor Pressure: 3.4 mmHg ( 37.7 °C)
• Vapor Density: 4.15 (vs air)

Safety Information

• RTECS: DC3300000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38; R10 R37
• Safety Statements: 26; S16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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: 90%; 95+%
• Grade: analytical standard, for environmental analysis; technical grade
• Linear Formula: C6H3(CH3)3

DETAILS

MP Biomedicals - 05209484

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T73202

Packaging
5, 50 mL in glass bottle