1,2-bis(13C)methylbenzene

• ChemBase ID: 148239
• Molecular Formular: C8H10
• Molecular Mass: 108.15030968
• Monoisotopic Mass: 108.08496
• SMILES: [13CH3]c1ccccc1[13CH3]
• Canonical SMILES: [13CH3]c1ccccc1[13CH3]
• InChI: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/i1+1,2+1
• InChIKey: CTQNGGLPUBDAKN-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(^1^3C)methylbenzene
• IUPAC Traditional name: 1,2-bis(^1^3C)methylbenzene
• Synonyms: 1,2-Dimethyl-13C2-benzene; o-Xylene-α,α′-13C2; o-Xylene-(dimethyl-13C2); 1,2-二甲基-13C2-苯; 邻-二甲苯-α,α′-13C2; 邻二甲苯-二甲基-13C2

Database IDs

• CAS Number: 116599-62-3
• MDL Number: MFCD00083941
• PubChem SID: 24872029; 162242415
• PubChem CID: 12205475

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0000887
• LogD (pH = 7.4): 3.0000887
• Log P: 3.0000887
• Molar Refractivity: 36.1404 cm^3
• Polarizability: 13.927331 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25--23 °C(lit.)
• Boiling Point: 143-145 °C(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.886 g/mL at 25 °C
• Refractive Index: n20/D 1.505(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1307
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21-38
• Safety Statements: 25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H332
• GHS Precautionary statements: P280
• RID/ADR: UN 1307 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 108.15 by atom % calculation
• Linear Formula: C6H4(13CH3)2

DETAILS

Sigma Aldrich - 485136

Packaging
1 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.