1-(4-isothiocyanatophenyl)ethan-1-one

• ChemBase ID: 8320
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: C(=Nc1ccc(C(=O)C)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3
• InChIKey: KAKXOESNHIUYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-isothiocyanatophenyl)ethanone
• Synonyms: 4'-Isothiocyanatoacetophenone; 4-Acetylphenyl isothiocyanate; 4-Acetylphenyl isothiocyanate; 1-(4-isothiocyanatophenyl)ethanone; 1-(4-isothiocyanatophenyl)ethan-1-one; 4-乙酰苯基异硫氰酸酯

Database IDs

• CAS Number: 2131-57-9
• EC Number: 000-000-0
• MDL Number: MFCD00041100
• Beilstein Number: 2207978
• PubChem SID: 160971627
• PubChem CID: 242779

CALCULATED PROPERTIES

• Acid pKa: 15.996623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5527177
• LogD (pH = 7.4): 2.5527186
• Log P: 2.5527186
• Molar Refractivity: 53.5237 cm^3
• Polarizability: 19.761887 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 77-81°C; 81 - 83°C
• Boiling Point: 112°C/6mm; 112°C/6mm
• Hydrophobicity(logP): 3.212

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• 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: 95%; 98%