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

• ChemBase ID: 153000
• Molecular Formular: C12H9FN2O2S
• Molecular Mass: 264.2754632
• Monoisotopic Mass: 264.03687676
• SMILES: c1cc2c(cc1F)c1c(cc(s1)C(=O)NN)CO2
• Canonical SMILES: NNC(=O)c1cc2c(s1)c1cc(F)ccc1OC2
• InChI: InChI=1S/C12H9FN2O2S/c13-7-1-2-9-8(4-7)11-6(5-17-9)3-10(18-11)12(16)15-14/h1-4H,5,14H2,(H,15,16)
• InChIKey: CVJPQXDVSGQTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4H-thieno[3,2-c]chromene-2-carbohydrazide
• IUPAC Traditional name: 8-fluoro-4H-thieno[3,2-c]chromene-2-carbohydrazide
• Synonyms: 8-Fluoro-4H-[1]-benzopyrano[4,3-b]thiophene-2-carboxylic acid hydrazide; 8-氟-4H-[1]-苯并吡喃并[4,3-b]噻吩-2-羧酸酰肼

Database IDs

• CAS Number: 351003-41-3
• MDL Number: MFCD03701528
• PubChem SID: 24879491; 162247141
• PubChem CID: 3308852

CALCULATED PROPERTIES

• Acid pKa: 13.596202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8198857
• LogD (pH = 7.4): 1.8204734
• Log P: 1.8204812
• Molar Refractivity: 66.6649 cm^3
• Polarizability: 25.699705 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 °C (dec.)(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): C12H9FN2O2S

DETAILS

Sigma Aldrich - 555754

Packaging
1, 5 g in glass bottle