1-fluoro-4-isothiocyanato-2-methylbenzene

• ChemBase ID: 134506
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: Cc1cc(ccc1F)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H6FNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
• InChIKey: UNHFKKWNCOJAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 1-fluoro-4-isothiocyanato-2-methylbenzene
• Synonyms: 4-Fluoro-3-methylphenyl isothiocyanate; 4-氟-3-甲苯基异硫氰酸酯

Database IDs

• CAS Number: 351003-66-2
• MDL Number: MFCD00046806
• PubChem SID: 162228782
• PubChem CID: 2759033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6511924
• LogD (pH = 7.4): 3.6511943
• Log P: 3.6511943
• Molar Refractivity: 48.3785 cm^3
• Polarizability: 17.437069 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Refractive Index: n20/D 1.6090(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H3(CH3)NCS