bis(2H3)methyl(2H4)benzene

• ChemBase ID: 106245
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: Cc1ccc(C)cc1
• 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: bis(^2H₃)methyl(^2H₄)benzene
• IUPAC Traditional name: bis(^2H₃)methyl(^2H₄)benzene
• Synonyms: 1,4-Dimethylbenzene-d10; p-Xylene-d10; p-Xylene-d; p-XYLENE-D₁₀; 1,4-二甲苯-d10; 对二甲苯-d10

Database IDs

• CAS Number: 41051-88-1
• EC Number: 255-193-6
• MDL Number: MFCD00037699
• Merck Index: 1410081
• PubChem SID: 162087307; 24850539
• PubChem CID: 566957

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

• Apperance: Liquid
• Melting Point: 12-13°C
• Boiling Point: 135 °C(lit.); 137-138°C
• Flash Point: 25 °C; 77 °F
• Density: 0.948; 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(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: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21-38
• Safety Statements: 25; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312 + H332-H315; 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 - 02521133

C₆D₄(CD₃)₂
Purity: 98% D atom.

Sigma Aldrich - 175927

Packaging
5, 10 g in ampule