1-(difluoromethoxy)-4-isothiocyanatobenzene

• ChemBase ID: 137921
• Molecular Formular: C8H5F2NOS
• Molecular Mass: 201.1932064
• Monoisotopic Mass: 201.00599123
• SMILES: c1cc(ccc1N=C=S)OC(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H
• InChIKey: WSXQLHDOWYXTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-isothiocyanatobenzene
• Synonyms: 4-(Difluoromethoxy)phenyl isothiocyanate; 1-Difluoromethoxy-4-isothiocyanato-benzene; 4-(二氟甲氧基)苯基异硫氰酸酯

Database IDs

• CAS Number: 189281-92-3
• MDL Number: MFCD00540035
• PubChem SID: 24874321; 162232181
• PubChem CID: 2063495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7641559
• LogD (pH = 7.4): 3.764158
• Log P: 3.764158
• Molar Refractivity: 49.593 cm^3
• Polarizability: 18.023458 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Boiling Point: 252-255 °C(lit.)
• Density: 1.33 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)
• Hydrophobicity(logP): 4.072

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 2

Product Information

• Purity: 95%; 97%
• Linear Formula: F2CHOC6H4NCS

DETAILS

Sigma Aldrich - 525332

Packaging
1 g in glass bottle