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

• ChemBase ID: 142237
• Molecular Formular: C11H9BrN2OS
• Molecular Mass: 297.17096
• Monoisotopic Mass: 295.96189592
• SMILES: c1cc(ccc1c1ccc(s1)C(=O)NN)Br
• Canonical SMILES: NNC(=O)c1ccc(s1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2OS/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: HFKIMTDDJJSIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)thiophene-2-carbohydrazide
• IUPAC Traditional name: 5-(4-bromophenyl)thiophene-2-carbohydrazide
• Synonyms: 5-(4-Bromophenyl)thiophene-2-carbohydrazide; 5-(4-Bromophenyl)thiophene-2-carboxylic hydrazide; 5-(4-溴苯基)噻吩-2-碳酰肼; 5-(4-溴苯基)噻吩-2-羧酰肼

Database IDs

• CAS Number: 62403-14-9
• MDL Number: MFCD07369733
• PubChem SID: 162236467; 24883655
• PubChem CID: 12323280

CALCULATED PROPERTIES

• Acid pKa: 13.924695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.852355
• LogD (pH = 7.4): 2.852968
• Log P: 2.8529758
• Molar Refractivity: 69.0535 cm^3
• Polarizability: 26.963245 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H9BrN2OS

DETAILS

Sigma Aldrich - 649430

Packaging
1 g in glass bottle