5-(4-fluorophenyl)thiophene-2-carbohydrazide

• ChemBase ID: 142361
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: c1cc(ccc1c1ccc(s1)C(=O)NN)F
• Canonical SMILES: NNC(=O)c1ccc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2OS/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
• InChIKey: XMNWZKXRDIGYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)thiophene-2-carbohydrazide
• IUPAC Traditional name: 5-(4-fluorophenyl)thiophene-2-carbohydrazide
• Synonyms: 5-(4-Fluorophenyl)thiophene-2-carbohydrazide; 5-(4-Fluorophenyl)thiophene-2-carboxylic acid hydrazide; 5-(4-fluorophenyl)thiophene-2-carbohydrazide; 5-(4-氟苯基)噻吩-2-碳酰肼; 5-(4-氟苯基)噻吩-2-羧酸酰肼

Database IDs

• CAS Number: 852296-85-6
• MDL Number: MFCD06655315
• PubChem SID: 162236591; 24883654
• PubChem CID: 4961860

CALCULATED PROPERTIES

• Acid pKa: 13.94289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2263024
• LogD (pH = 7.4): 2.2269173
• Log P: 2.2269251
• Molar Refractivity: 61.6471 cm^3
• Polarizability: 23.870392 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195 °C(lit.)
• Hydrophobicity(logP): 2.315

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H9FN2OS

DETAILS

Sigma Aldrich - 649422

Packaging
1 g in glass bottle