tris(2H3)methyl(2H3)benzene

• ChemBase ID: 150172
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
• InChIKey: AUHZEENZYGFFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^2H₃)methyl(^2H₃)benzene
• IUPAC Traditional name: tris(^2H₃)methyl(^2H₃)benzene
• Synonyms: 1,3,5-Trimethylbenzene-d12; Mesitylene-d12; 1,3,5-三甲苯-d12; 均三甲苯-d12

Database IDs

• CAS Number: 69441-16-3
• MDL Number: MFCD00075579
• PubChem SID: 24863031; 162244333
• PubChem CID: 2733421

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: 15.957651 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 127.4 °F; 53 °C
• Density: 0.947 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)
• Mass Shift: M+12

Safety Information

• UN Number: 2325
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H335-H412
• GHS Precautionary statements: P261-P273
• RID/ADR: UN 2325 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: C6D3(CD3)3

DETAILS

Sigma Aldrich - 372374

Packaging
1, 5 g in ampule
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