1,3-difluoro-5-isocyanatobenzene

• ChemBase ID: 93474
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: Fc1cc(cc(c1)F)N=C=O
• Canonical SMILES: O=C=Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: WUCCJYOIAJTFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-isocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-5-isocyanatobenzene
• Synonyms: 1,3-Difluoro-5-isocyanatobenzene; 3,5-Difluorophenyl isocyanate; 3,5-Difluorophenyl isocyanate; 3,5-二氟苯基异氰酸酯

Database IDs

• CAS Number: 83594-83-6
• MDL Number: MFCD02093693
• PubChem SID: 162080159; 24873893
• PubChem CID: 2779282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1682053
• Log P: 2.1682053
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 12.202271 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.31 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• Storage Warning: Toxic/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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

Product Information

• Purity: 97%; 98%
• Linear Formula: F2C6H3NCO

DETAILS

Sigma Aldrich - 516562

Packaging
2 g in glass bottle