1-chloro-2-fluoro-3-isocyanatobenzene

• ChemBase ID: 35935
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: c1(c(N=C=O)cccc1Cl)F
• Canonical SMILES: Fc1c(cccc1Cl)N=C=O
• InChI: InChI=1S/C7H3ClFNO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
• InChIKey: SPMPFFGBFMAFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-isocyanatobenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-isocyanatobenzene
• Synonyms: 3-Chloro-2-fluorophenyl isocyanate; 1-Chloro-2-fluoro-3-isocyanatobenzene; 3-氯-2-氟苯基异氰酸酯

Database IDs

• CAS Number: 69922-25-4
• MDL Number: MFCD03701597
• PubChem SID: 24880467; 160999242
• PubChem CID: 4092624

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: 14.357507 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186 °C(lit.)
• Density: 1.369 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5380(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Linear Formula: ClC6H3FNCO

DETAILS

Sigma Aldrich - 569062

Packaging
1 g in glass bottle