N-[(4E)-6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]hydroxylamine

• ChemBase ID: 42611
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: c12/C(=N/O)/CCSc1ccc(c2)Cl
• Canonical SMILES: O/N=C/1\CCSc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H8ClNOS/c10-6-1-2-9-7(5-6)8(11-12)3-4-13-9/h1-2,5,12H,3-4H2/b11-8+
• InChIKey: APSUJQIKHWGVBW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4E)-6-chloro-2,3-dihydro-1-benzothiopyran-4-ylidene]hydroxylamine
• Synonyms: 6-Chloro-2,3-dihydro-4H-thiochromen-4-one oxime

Database IDs

• MDL Number: MFCD08056679
• PubChem SID: 162047374
• PubChem CID: 18526051

CALCULATED PROPERTIES

• Acid pKa: 7.554901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6034005
• LogD (pH = 7.4): 2.3780255
• Log P: 2.6071987
• Molar Refractivity: 56.0357 cm^3
• Polarizability: 21.453312 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%