1,4-bis(2H3)methylbenzene

• ChemBase ID: 137610
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C
• InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
• InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(^2H₃)methylbenzene
• IUPAC Traditional name: 1,4-bis(^2H₃)methylbenzene
• Synonyms: 1,4-Dimethyl-d6-benzene; p-Xylene-(dimethyl-d6); 1,4-二甲基-d6-苯; 对二甲苯-D6

Database IDs

• CAS Number: 25493-13-4
• MDL Number: MFCD00044346
• PubChem SID: 24850819; 162231872
• PubChem CID: 2723992

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: 14.095494 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135.4 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 0.915 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4944(lit.)
• Mass Shift: M+6

Safety Information

• UN Number: 1307
• 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-H312 + H332-H315
• GHS Precautionary statements: P280
• RID/ADR: UN 1307 3/PG 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 111.22
• Linear Formula: C6H4(CD3)2