1-(2H3)methyl(2H5)benzene

• ChemBase ID: 106236
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: Cc1ccccc1
• Canonical SMILES: Cc1ccccc1
• InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl(^2H₅)benzene; toluene
• IUPAC Traditional name: 1-(^2H₃)methyl(^2H₅)benzene; toluene
• Synonyms: Toluene-d; TOLUENE-D₈; Toluene-d8; 甲苯-d8

Database IDs

• CAS Number: 2037-26-5
• EC Number: 218-009-5
• MDL Number: MFCD00044638
• Beilstein Number: 1909300
• PubChem SID: 24856176; 24880506; 24873802; 24853973; 24880587; 24854211; 24849188; 162087289; 24867193; 24867681; 24867194; 24873792; 24866666; 24878460; 24870729
• PubChem CID: 74861

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4866672
• LogD (pH = 7.4): 2.4866672
• Log P: 2.4866672
• Molar Refractivity: 31.0992 cm^3
• Polarizability: 12.165111 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Liquid in prescored ampoules, 0.75ml/ampoule
• Melting Point: -93°C
• Boiling Point: 110 °C(lit.); 111°C
• Flash Point: 10°C(50°F); 39.2 °F; 4 °C
• Density: 0.94; 0.943 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1294; UN1294
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-48/20-63-65-67; 63-11-38-48/20-65-67
• Safety Statements: 36/37-46-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373; H225-H304-H361-H373-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1294 3/PG 2

Product Information

• Purity: 99.6%
• Grade: analytical standard; anhydrous
• Isotopic Purity: 99 atom % D; 99.6 atom % D; 99.96 atom % D
• Packaging: ampule of 1000 mg; pk of 10 × 0.5 mL; pk of 10 × 0.75 mL; pk of 10 × 1 mL; pkg of 10 0.5-mL ampules
• Contains: 0.03 % (v/v) TMS; 1 % (v/v) TMS
• Mol. Weight: mol wt 100.21
• Linear Formula: C6D5CD3

DETAILS

MP Biomedicals - 02510738

C₆D₅CD₃
Purity: 99.6% D atom

Sigma Aldrich - 425788

Packaging
1 pkg in ampule

Sigma Aldrich - 237035

Packaging
1 pkg in ampule

Sigma Aldrich - 540358

Packaging
10 mL in glass bottle

Sigma Aldrich - 515191

Packaging
1 pkg in ampule

Sigma Aldrich - 434396

Packaging
10 g in ampule

Sigma Aldrich - 515043

Packaging
1 pkg in ampule

Sigma Aldrich - 269875

Packaging
10 g in ampule
25 g in glass bottle

Sigma Aldrich - 570710

Packaging
50 g in glass bottle

Sigma Aldrich - 434388

Packaging
10×0.75, 10×1 mL in ampule
10, 25 g in glass bottle
5 g in ampule

Sigma Aldrich - 233382

Packaging
1, 5, 10 g in ampule
10×0.5, 10×1 mL in ampule

Sigma Aldrich - 569542

Packaging
10×1 mL in ampule

Sigma Aldrich - 151998

Packaging
25, 50 g in glass bottle
5, 10 g in ampule

Sigma Aldrich - 471399

Packaging
25 g in glass bottle
5, 10 g in ampule