1-fluoro-3-(isocyanatomethyl)benzene

• ChemBase ID: 35932
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C(=NCc1cc(F)ccc1)=O
• Canonical SMILES: O=C=NCc1cccc(c1)F
• InChI: InChI=1S/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
• InChIKey: PHRJTGPFEAUEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(isocyanatomethyl)benzene
• Synonyms: 3-Fluorobenzyl isocyanate; 1-Fluoro-3-(isocyanatomethyl)benzene; 3-氟苯甲基异氰酸酯

Database IDs

• CAS Number: 102422-56-0
• MDL Number: MFCD02093692
• PubChem SID: 160999239; 24873892
• PubChem CID: 643499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8245555
• LogD (pH = 7.4): 1.8245555
• Log P: 1.8245555
• Molar Refractivity: 38.1672 cm^3
• Polarizability: 14.205935 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Refractive Index: n20/D 1.506(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• 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
• RID/ADR: UN 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: FC6H4CH2NCO

DETAILS

Sigma Aldrich - 516554

Packaging
5 g in glass bottle