4-(thiophen-2-yl)oxane-4-carbonyl chloride

• ChemBase ID: 77460
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: s1c(ccc1)C1(CCOCC1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H11ClO2S/c11-9(12)10(3-5-13-6-4-10)8-2-1-7-14-8/h1-2,7H,3-6H2
• InChIKey: SPYXSZSZBJBLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)oxane-4-carbonyl chloride
• IUPAC Traditional name: 4-(thiophen-2-yl)oxane-4-carbonyl chloride
• Synonyms: 4-Thien-2-yltetrahydro-2H-pyran-4-carbonyl chloride 97%

Database IDs

• CAS Number: 906352-92-9
• MDL Number: MFCD09879930
• PubChem SID: 162042332
• PubChem CID: 24229665

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3336895
• LogD (pH = 7.4): 2.3336895
• Log P: 2.3336895
• Molar Refractivity: 56.7388 cm^3
• Polarizability: 21.99795 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: Corrosive