(12C6)benzene

• ChemBase ID: 135297
• Molecular Formular: C6H6
• Molecular Mass: 78.04764
• Monoisotopic Mass: 78.04695019
• SMILES: [12cH]1[12cH][12cH][12cH][12cH][12cH]1
• Canonical SMILES: [12cH]1[12cH][12cH][12cH][12cH][12cH]1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1+0,2+0,3+0,4+0,5+0,6+0
• InChIKey: UHOVQNZJYSORNB-WDBXEELJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^2C₆)benzene
• IUPAC Traditional name: (^1^2C₆)benzene
• Synonyms: Benzene-12C6; 氚代苯-d6

Database IDs

• EC Number: 200-753-7
• MDL Number: MFCD00198116
• PubChem SID: 162229572
• PubChem CID: 71309208

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

• Melting Point: 5.5 °C(lit.)
• Boiling Point: 80 °C(lit.)
• Flash Point: -11 °C; 12.2 °F
• Density: 0.873 g/mL at 25 °C
• Mass Shift: depleted

Safety Information

• RTECS: CY1400000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1114
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-46-11-36/38-48/23/24/25-65
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H340-H350-H372
• GHS Precautionary statements: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331
• 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

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 78.05 by atom % calculation
• Linear Formula: 12C6H6

DETAILS

Sigma Aldrich - 606790

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.