1-(difluoromethoxy)-2-isothiocyanatobenzene

• ChemBase ID: 137767
• Molecular Formular: C8H5F2NOS
• Molecular Mass: 201.1932064
• Monoisotopic Mass: 201.00599123
• SMILES: c1ccc(c(c1)N=C=S)OC(F)F
• Canonical SMILES: S=C=Nc1ccccc1OC(F)F
• InChI: InChI=1S/C8H5F2NOS/c9-8(10)12-7-4-2-1-3-6(7)11-5-13/h1-4,8H
• InChIKey: MMEYJNMZRUJHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-2-isothiocyanatobenzene
• Synonyms: 2-(Difluoromethoxy)phenyl isothiocyanate; 2-(二氟甲氧基)苯基异硫氰酸酯

Database IDs

• CAS Number: 101856-90-0
• MDL Number: MFCD02683534
• PubChem SID: 162232028; 24874481
• PubChem CID: 953568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7641578
• LogD (pH = 7.4): 3.764158
• Log P: 3.764158
• Molar Refractivity: 49.593 cm^3
• Polarizability: 18.026484 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245-249 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.32 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.582(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 96%
• Linear Formula: F2CHOC6H4NCS