3-(chloromethyl)-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 138683
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1ccc2c(c1)n(c(=O)s2)CCl
• Canonical SMILES: ClCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C8H6ClNOS/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2
• InChIKey: JNONKMUWRWRVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 3-(chloromethyl)-1,3-benzothiazol-2-one
• Synonyms: 3-(Chloromethyl)-2(3H)-benzothiazolone; 3-(甲基氯)-2(3H)-苯并噻唑酮

Database IDs

• CAS Number: 73762-91-1
• MDL Number: MFCD00796304
• PubChem SID: 162232934; 24869678
• PubChem CID: 5142887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4673376
• LogD (pH = 7.4): 2.4673376
• Log P: 2.4673376
• Molar Refractivity: 50.4628 cm^3
• Polarizability: 19.399279 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6ClNOS

DETAILS

Sigma Aldrich - 460303

Packaging
5 g in glass bottle