1-methyl(2H5)benzene

• ChemBase ID: 148486
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: c1ccc(cc1)C
• Canonical SMILES: Cc1ccccc1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(^2H₅)benzene
• IUPAC Traditional name: 1-methyl(^2H₅)benzene
• Synonyms: Methylbenzene-d5; Toluene-2,3,4,5,6-d5; 甲基苯-d5; 甲苯-2,3,4,5,6-d5

Database IDs

• CAS Number: 1603-99-2
• MDL Number: MFCD00084186
• PubChem SID: 162242661; 24871976
• PubChem CID: 11815823

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4866672
• LogD (pH = 7.4): 2.4866672
• Log P: 2.4866672
• Molar Refractivity: 31.0992 cm^3
• Polarizability: 12.187412 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -93 °C(lit.)
• Boiling Point: 110 °C(lit.)
• Flash Point: 39.2 °F; 4 °C
• Density: 0.912 g/mL at 25 °C
• Refractive Index: n20/D 1.495(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 63-11-38-48/20-65-67
• Safety Statements: 36/37-46-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1294 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 97.12 by atom % calculation
• Linear Formula: C6D5CH3

DETAILS

Sigma Aldrich - 486213

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.