5-tert-butyl-2-methylfuran-3-carbonyl chloride

• ChemBase ID: 86337
• Molecular Formular: C10H13ClO2
• Molecular Mass: 200.66202
• Monoisotopic Mass: 200.06040734
• SMILES: o1c(c(C(=O)Cl)cc1C(C)(C)C)C
• Canonical SMILES: ClC(=O)c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C10H13ClO2/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3
• InChIKey: QWHLGIQXPRQHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methylfuran-3-carbonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2-methylfuran-3-carbonyl chloride
• Synonyms: 5-(tert-Butyl)-2-methylfuran-3-carbonyl chloride; 5-(tert-Butyl)-3-(chlorocarbonyl)-2-methylfuran; 5-(tert-Butyl)-2-methyl-3-furoyl chloride; 5-(tert-butyl)-2-methylfuran-3-carbonyl chloride

Database IDs

• CAS Number: 96543-75-8
• MDL Number: MFCD00221072
• PubChem SID: 162073453
• PubChem CID: 2798494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9690225
• LogD (pH = 7.4): 2.9690225
• Log P: 2.9690225
• Molar Refractivity: 53.3792 cm^3
• Polarizability: 20.033674 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%