5-chlorothiophene-2-carbohydrazide

• ChemBase ID: 7248
• Molecular Formular: C5H5ClN2OS
• Molecular Mass: 176.624
• Monoisotopic Mass: 175.98111147
• SMILES: c1(sc(cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C5H5ClN2OS/c6-4-2-1-3(10-4)5(9)8-7/h1-2H,7H2,(H,8,9)
• InChIKey: WVOBELBQWDRLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-chlorothiophene-2-carbohydrazide
• Synonyms: 5-Chloro-2-thiophenecarboxylic acid hydrazide; 5-Chlorothiophene-2-carboxylic acid hydrazide; 5-氯-2-噻吩甲酰肼

Database IDs

• CAS Number: 351983-31-8
• MDL Number: MFCD01310805
• PubChem SID: 160970555; 24885438
• PubChem CID: 2757923

CALCULATED PROPERTIES

• Acid pKa: 13.060953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2097417
• LogD (pH = 7.4): 1.2103242
• Log P: 1.2103324
• Molar Refractivity: 40.4751 cm^3
• Polarizability: 15.333644 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2OS

DETAILS

Sigma Aldrich - 678619

Packaging
1 g in glass bottle