(2H4)benzene

• ChemBase ID: 134769
• 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: (^2H₄)benzene
• IUPAC Traditional name: (^2H₄)benzene
• Synonyms: Benzene-1,2,3,5-d4; 苯-1,2,3,5-d4

Database IDs

• CAS Number: 14941-52-7
• MDL Number: MFCD00209690
• PubChem SID: 162229045; 24881119
• PubChem CID: 16217359

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: 10.423977 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: 0.919 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• 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
• RID/ADR: UN 1114 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 82.10 by atom % calculation
• Linear Formula: C6D4H2

DETAILS

Sigma Aldrich - 586439

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.