2-chloro-1-fluoro-4-isothiocyanatobenzene

• ChemBase ID: 94496
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: N(=C=S)c1cc(c(cc1)F)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
• InChIKey: BUVRIIKIGKFOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-isothiocyanatobenzene
• Synonyms: 3-Chloro-4-fluorophenyl isothiocyanate; 2-Chloro-1-fluoro-4-isothiocyanatobenzene; 3-Chloro-4-fluorophenyl isothiocyanate 97%; 3-氯-4-氟苯硫代异氰酸酯

Database IDs

• CAS Number: 137724-66-4
• MDL Number: MFCD00060700
• PubChem SID: 162081150
• PubChem CID: 518820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7418163
• LogD (pH = 7.4): 3.7418177
• Log P: 3.7418177
• Molar Refractivity: 48.1421 cm^3
• Polarizability: 17.607662 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/15mm; 130-132°C/15mm

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Lachrymatory/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: 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: 98%