4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 139904
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: Cc1ccc(cc1C(F)(F)F)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H6F3NS/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
• InChIKey: VMHJLSOAWHGDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate; 4-甲基-3-(三氟甲基)异硫氰酸苯酯

Database IDs

• CAS Number: 351003-67-3
• MDL Number: MFCD03427211
• PubChem SID: 24879641; 162234151
• PubChem CID: 4074261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.386339
• LogD (pH = 7.4): 4.386341
• Log P: 4.386341
• Molar Refractivity: 54.1358 cm^3
• Polarizability: 18.849041 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.291 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5635(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H3CH3CF3NCS

DETAILS

Sigma Aldrich - 559768

Packaging
1 g in glass bottle