bis(2H3)methyl(2H4)benzene

• ChemBase ID: 106242
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1ccccc1C
• Canonical SMILES: Cc1ccccc1C
• InChI: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
• InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl(^2H₄)benzene
• IUPAC Traditional name: bis(^2H₃)methyl(^2H₄)benzene
• Synonyms: o-Xylene-d; 1,2-Dimethylbenzene-d10; o-Xylene-d10; o-XYLENE-D₁₀; 1,2-二甲苯-d10; 邻二甲苯-d10

Database IDs

• CAS Number: 56004-61-6
• EC Number: 259-942-8
• MDL Number: MFCD00037698
• Merck Index: 1410081
• PubChem SID: 24850537; 162089026
• PubChem CID: 91976

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

• Apperance: Liquid
• Melting Point: 142°C
• Boiling Point: 142 °C(lit.); 143-145°C
• Flash Point: 32 °C; 89.6 °F
• Density: 0.953; 0.953 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5016(lit.)
• Mass Shift: M+10

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1307; UN1307
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-20/21-38
• Safety Statements: 25
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H332; H311-H332-H315-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P361-P405-P501A; P280
• RID/ADR: UN 1307 3/PG 3

Product Information

• Purity: 98%
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 116.25
• Linear Formula: C6D4(CD3)2

DETAILS

MP Biomedicals - 02511926

C₆D₄(CD₃)₂
Purity: 98% D atom.

Sigma Aldrich - 175900

Packaging
5, 10 g in ampule