1,4-bis(13C)methylbenzene

• ChemBase ID: 147594
• Molecular Formular: C8H10
• Molecular Mass: 108.15030968
• Monoisotopic Mass: 108.08496
• SMILES: [13CH3]c1ccc(cc1)[13CH3]
• Canonical SMILES: [13CH3]c1ccc(cc1)[13CH3]
• InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1+1,2+1
• InChIKey: URLKBWYHVLBVBO-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(^1^3C)methylbenzene
• IUPAC Traditional name: 1,4-bis(^1^3C)methylbenzene
• Synonyms: 1,4-Dimethyl-13C2-benzene; p-Xylene-α,α′-13C2; p-Xylene-(dimethyl-13C2); 对二甲苯-二甲基-13C2; 1,4-二甲基-13C2-苯; 对-二甲苯-α,α′-13C2

Database IDs

• CAS Number: 116598-94-8
• MDL Number: MFCD00083943
• PubChem SID: 162241781; 24871986
• PubChem CID: 16213272

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: 13.927072 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-13 °C(lit.)
• Boiling Point: 138 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 0.882 g/mL at 25 °C
• Refractive Index: n20/D 1.495(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• Risk Statements: 10
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H332
• GHS Precautionary statements: P280

Product Information

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

DETAILS

Sigma Aldrich - 486310

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.