1-fluoro-4-(1-isothiocyanatoethyl)benzene

• ChemBase ID: 7745
• Molecular Formular: C9H8FNS
• Molecular Mass: 181.2299232
• Monoisotopic Mass: 181.03614848
• SMILES: c1c(ccc(c1)C(N=C=S)C)F
• Canonical SMILES: CC(c1ccc(cc1)F)N=C=S
• InChI: InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
• InChIKey: JXMBAXGHCKMDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(1-isothiocyanatoethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(1-isothiocyanatoethyl)benzene
• Synonyms: 4-Fluoro-alpha-methylbenzyl isothiocyanate; (±)-1-(4-Fluorophenyl)ethyl isothiocyanate; 1-(4-Fluorophenyl)ethyl isothiocyanate; 4-Fluoro-alpha-methylbenzyl isothiocyanate 97%; 4-Fluoro-α-methylbenzyl isothiocyanate; ±)-1-(4-氟苯基)乙基异硫氰酸酯

Database IDs

• CAS Number: 182565-27-1
• EC Number: 000-000-0
• MDL Number: MFCD00041105
• Beilstein Number: 6123780
• PubChem SID: 160971052
• PubChem CID: 519536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3534002
• LogD (pH = 7.4): 3.3534002
• Log P: 3.3534002
• Molar Refractivity: 50.5769 cm^3
• Polarizability: 19.37151 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C/0.6mm; 109-110°C/0.6mm
• Density: 1.15
• Refractive Index: 1.562; 1.5620

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive; KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%