(2H6)benzene

• ChemBase ID: 126921
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: c1ccccc1
• Canonical SMILES: c1ccccc1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
• InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)benzene
• IUPAC Traditional name: deuterated benzene
• Synonyms: Deuterated benzene; Hexadeuterobenzene; Benzene-d6; Pyridine-d; Benzene-d; 氘代苯; 苯-d6

Database IDs

• CAS Number: 7291-22-7; 1076-43-3
• EC Number: 214-061-8; 203-720-2
• MDL Number: MFCD00044639; MFCD00003010
• Beilstein Number: 1905426; 114377
• PubChem SID: 24862469; 24854196; 24858685; 24867198; 24879953; 162221247; 24853970; 24854204; 24850541; 24867652; 24879058; 24880585; 24850534; 24849165; 24874252; 24867864
• PubChem CID: 71601
• Chemspider ID: 64671
• Wikipedia Title: Deuterated_benzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9732459
• LogD (pH = 7.4): 1.9732459
• Log P: 1.9732459
• Molar Refractivity: 26.058 cm^3
• Polarizability: 10.40423 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; Liquid, in prescored ampoule, 0.75ml/ampoule
• Melting Point: -42°C; 6.8 °C(lit.); 6.8°C; 6.85°C (280K)
• Boiling Point: 115°C; 71.85°C (345K); 79.1 °C/760 mmHg(lit.); 79.1°C
• Flash Point: −11 °C; -11 °C; -11°C(12°F); 12.2 °F; 20°C(68°F)
• Density: 0.950; 0.950 g cm^−3; 0.950 g/mL at 25 °C(lit.); 1.05
• Refractive Index: 1.4986; 1.506; n20/D 1.497(lit.)
• Heat Capacity: 152.46 J K^−1 mol^−1
• Mass Shift: M+6

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Toxic (T); X
• UN Number: 1114; UN1114; UN1282
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22; 45-46-11-36/38-48/23/24/25-65; R45, R46, R11, R36/38, R48/23/24/25, R65
• Safety Statements: 26-28; 53-45; S53, S45
• TSCA Listed: 否; 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• GHS Hazard statements: H225-H301-H311-H332; H225-H304-H315-H319-H340-H350-H372; H225-H340-H350-H372-H304-H315-H319
• GHS Precautionary statements: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P301+P310-P303+P361+P353-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1114 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; anhydrous
• Isotopic Purity: ≥99.96 atom % D; 100.0 atom % D; 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; pk of 5 × 0.5 mL
• Impurities: <10 ppm water
• Contains: 0.03 % (v/v) TMS; 0.03% TMS; 1 % (v/v) TMS
• Empirical Formula (Hill Notation): C6D6

DETAILS

Sigma Aldrich - 441325

Packaging
1 pkg in ampule

Sigma Aldrich - 308722

Packaging
5×0.5 mL in ampule

Sigma Aldrich - 549118

Packaging
1 pkg in ampule

Sigma Aldrich - 570680

Packaging
50 g in glass bottle

Sigma Aldrich - 233358

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

Sigma Aldrich - 236888

Packaging
1 pkg in ampule

Sigma Aldrich - 236977

Packaging
1 pkg in ampule

Sigma Aldrich - 434515

Packaging
1 pkg in ampule

Sigma Aldrich - 296139

Packaging
25 g in glass bottle

Sigma Aldrich - 522104

Packaging
10 g in glass bottle

Sigma Aldrich - 718262

Packaging
10×0.5, 10×0.6 mL in ampule

Sigma Aldrich - 561509

Packaging
10×0.75 mL in ampule

Sigma Aldrich - 175978

Packaging
10 g in ampule
50 g in glass bottle

Sigma Aldrich - 151815

Packaging
10 g in ampule
10, 25, 50 g in glass bottle
10×0.75, 10×1 mL in ampule
100 g in Sure/Seal™

Sigma Aldrich - 175870

Packaging
10×0.5, 10×1 mL in ampule
25 g in glass bottle
5 g in ampule

Sigma Aldrich - 364940

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