(14C6)benzene

• ChemBase ID: 132007
• Molecular Formular: C6H6
• Molecular Mass: 90.06709193
• Monoisotopic Mass: 90.06640213
• SMILES: [14cH]1[14cH][14cH][14cH][14cH][14cH]1
• Canonical SMILES: [14cH]1[14cH][14cH][14cH][14cH][14cH]1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1+2,2+2,3+2,4+2,5+2,6+2
• InChIKey: UHOVQNZJYSORNB-YROCTSJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^4C₆)benzene
• IUPAC Traditional name: (^1^4C₆)benzene
• Synonyms: Benzene-UL-14C

Database IDs

• CAS Number: 27271-55-2
• MDL Number: MFCD00055846
• PubChem SID: 162226284; 24859330
• PubChem CID: 11007819

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

• Flash Point: -11 °C; 12 °F
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Flammable (F); R; Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 45-46-11-36/38-48/23/24/25.1-65
• Safety Statements: 53.1-45
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - 322644

包装
Break-seal ampule