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

• ChemBase ID: 144703
• Molecular Formular: C15H14O3S
• Molecular Mass: 274.33486
• Monoisotopic Mass: 274.06636531
• SMILES: CCOC(=O)c1cc2c(s1)c1cc(ccc1OC2)C
• Canonical SMILES: CCOC(=O)c1cc2c(s1)c1cc(C)ccc1OC2
• InChI: InChI=1S/C15H14O3S/c1-3-17-15(16)13-7-10-8-18-12-5-4-9(2)6-11(12)14(10)19-13/h4-7H,3,8H2,1-2H3
• InChIKey: CKYQIEPRZRXATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351003-39-9
• MDL Number: MFCD03427167
• PubChem SID: 24879487; 162238915
• PubChem CID: 4608327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.997321
• LogD (pH = 7.4): 3.997321
• Log P: 3.997321
• Molar Refractivity: 74.7011 cm^3
• Polarizability: 29.766891 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121 °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): C15H14O3S

DETAILS

Sigma Aldrich - 555711

Packaging
1 g in glass bottle