1-fluoro-4-(prop-2-en-1-yl)benzene

• ChemBase ID: 148281
• Molecular Formular: C9H9F
• Molecular Mass: 136.1661632
• Monoisotopic Mass: 136.06882851
• SMILES: C=CCc1ccc(cc1)F
• Canonical SMILES: C=CCc1ccc(cc1)F
• InChI: InChI=1S/C9H9F/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7H,1,3H2
• InChIKey: NYFIDHXRJSCAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-fluoro-4-(prop-2-en-1-yl)benzene
• Synonyms: 1-Allyl-4-fluorobenzene; 1-烯丙基-4-氟苯

Database IDs

• CAS Number: 1737-16-2
• MDL Number: MFCD07698630
• PubChem SID: 162242457
• PubChem CID: 11147749

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2145185
• LogD (pH = 7.4): 3.2145185
• Log P: 3.2145185
• Molar Refractivity: 40.5617 cm^3
• Polarizability: 15.257943 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109.4 °F; 43 °C
• Density: 1.009 g/mL at 25 °C
• Refractive Index: n20/D 1.494

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9F

DETAILS

Sigma Aldrich - 706787

Packaging
5 g in glass bottle