ethyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate

• ChemBase ID: 144650
• Molecular Formular: C14H11FO3S
• Molecular Mass: 278.2987432
• Monoisotopic Mass: 278.04129343
• SMILES: CCOC(=O)c1cc2c(s1)c1cc(ccc1OC2)F
• Canonical SMILES: CCOC(=O)c1cc2c(s1)c1cc(F)ccc1OC2
• InChI: InChI=1S/C14H11FO3S/c1-2-17-14(16)12-5-8-7-18-11-4-3-9(15)6-10(11)13(8)19-12/h3-6H,2,7H2,1H3
• InChIKey: RJJIHFVEBLDZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate
• Synonyms: Ethyl 8-fluoro-4H-[1]-benzopyrano[4,3-b]thiophene-2-carboxylate; 8-氟-4H-[1]-苯并吡喃并[4,3-b]噻吩-2-羧酸乙酯

Database IDs

• CAS Number: 105799-70-0
• MDL Number: MFCD03070538
• PubChem SID: 24879489; 162238862
• PubChem CID: 4571933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6266015
• LogD (pH = 7.4): 3.6266015
• Log P: 3.6266015
• Molar Refractivity: 69.8763 cm^3
• Polarizability: 27.69224 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11FO3S

DETAILS

Sigma Aldrich - 555738

Packaging
1, 5 g in glass bottle