1,3-bis(2H3)methylbenzene

• ChemBase ID: 134779
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)C
• InChI: InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
• InChIKey: IVSZLXZYQVIEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(^2H₃)methylbenzene
• IUPAC Traditional name: 1,3-bis(^2H₃)methylbenzene
• Synonyms: 1,3-Dimethyl-d6-benzene; m-Xylene-(dimethyl-d6); 1,3-二甲基-d6-苯; 间-二甲苯-二甲基-d6

Database IDs

• CAS Number: 29636-65-5
• MDL Number: MFCD01073925
• PubChem SID: 162229055
• PubChem CID: 71308906

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

• Melting Point: -48 °C(lit.)
• Boiling Point: 138-139 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.916 g/mL at 25 °C
• Mass Shift: M+6

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: 98 atom % D
• Mol. Weight: mol wt 119.95 by atom % calculation
• Empirical Formula (Hill Notation): C8D6H4

DETAILS

Sigma Aldrich - 587915

Packaging
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.