6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 88885
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: S1CCC(=O)c2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCS2
• InChI: InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: OKHUUKHZUNKSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6-Chlorothiochroman-4-one; 6-Chlorothiochroman-4-one; 6-chloro-3,4-dihydro-2H-1-benzothiin-4-one; 6-chloro-2,3-dihydro-4H-thiochromen-4-one; 6-氯硫代二氢色原-4-酮; 6-氯硫代苯并二氢吡喃-4-酮

Database IDs

• CAS Number: 13735-12-1
• EC Number: 000-000-0
• MDL Number: MFCD00052997
• Beilstein Number: 124621
• PubChem SID: 24882334; 162075783
• PubChem CID: 248065

CALCULATED PROPERTIES

• Acid pKa: 15.290352
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.597719
• LogD (pH = 7.4): 2.597719
• Log P: 2.597719
• Molar Refractivity: 52.214 cm^3
• Polarizability: 20.094402 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C; 65-69°C; 67-71 °C(lit.)
• Hydrophobicity(logP): 2.952

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7ClOS

DETAILS

Sigma Aldrich - 630691

Packaging
1, 5 g in glass bottle