4-chloro-2-fluoro-1-isocyanatobenzene

• ChemBase ID: 27598
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: C(=Nc1c(cc(cc1)Cl)F)=O
• Canonical SMILES: O=C=Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C7H3ClFNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: HHFPUBQPIUYQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-1-isocyanatobenzene
• IUPAC Traditional name: 4-chloro-2-fluoro-1-isocyanatobenzene
• Synonyms: 4-Chloro-2-fluoro-1-isocyanatobenzene; 4-Chloro-2-fluorophenyl isocyanate; 4-氯-2-氟苯基异氰酸酯

Database IDs

• CAS Number: 51163-28-1
• MDL Number: MFCD03701600
• PubChem SID: 24880471; 160990905
• PubChem CID: 4558203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.629548
• LogD (pH = 7.4): 2.629548
• Log P: 2.629548
• Molar Refractivity: 40.1512 cm^3
• Polarizability: 14.33348 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-202 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.354 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5400(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42
• Safety Statements: 23-26-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(F)NCO

DETAILS

Sigma Aldrich - 569100

Packaging
1, 5 g in glass bottle