1-fluoro-2-(2-isocyanatoethyl)benzene

• ChemBase ID: 152928
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1ccc(c(c1)CCN=C=O)F
• Canonical SMILES: O=C=NCCc1ccccc1F
• InChI: InChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
• InChIKey: CWAAEUQHLYIEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(2-isocyanatoethyl)benzene
• Synonyms: 2-Fluorophenethyl isocyanate; 2-氟苯乙基异氰酸酯

Database IDs

• CAS Number: 480439-39-2
• MDL Number: MFCD04039911
• PubChem SID: 24874758; 162247070
• PubChem CID: 4588683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1132166
• LogD (pH = 7.4): 2.1132166
• Log P: 2.1132166
• Molar Refractivity: 42.9222 cm^3
• Polarizability: 15.963787 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212-213 °C(lit.)
• Density: 1.152 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5030(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH2CH2NCO

DETAILS

Sigma Aldrich - 571814

Packaging
1, 5 g in glass bottle