1-fluoro(2H5)benzene

• ChemBase ID: 145512
• Molecular Formular: C6H5F
• Molecular Mass: 96.1023032
• Monoisotopic Mass: 96.03752838
• SMILES: c1ccc(cc1)F
• Canonical SMILES: Fc1ccccc1
• InChI: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro(^2H₅)benzene
• IUPAC Traditional name: 1-fluoro(^2H₅)benzene
• Synonyms: Fluorobenzene-d5; 氟(代)苯-d5

Database IDs

• CAS Number: 1423-10-5
• EC Number: 215-831-6
• MDL Number: MFCD00000281
• PubChem SID: 24850530; 162239717
• PubChem CID: 80279

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1159477
• LogD (pH = 7.4): 2.1159477
• Log P: 2.1159477
• Molar Refractivity: 26.2744 cm^3
• Polarizability: 10.005946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84.4 °C(lit.)
• Flash Point: -13 °C; 8.6 °F
• Density: 1.078 g/mL at 25 °C
• Refractive Index: n20/D 1.4651(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2387
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 2387 3/PG 2

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 101.08 by atom % calculation
• Linear Formula: C6D5F

DETAILS

Sigma Aldrich - 175803

Packaging
1, 5 g in ampule