4-(propan-2-yloxy)benzohydrazide

• ChemBase ID: 27099
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C10H14N2O2/c1-7(2)14-9-5-3-8(4-6-9)10(13)12-11/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: BMHIKEZRFTUXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzohydrazide
• IUPAC Traditional name: 4-isopropoxybenzohydrazide
• Synonyms: 4-Isopropoxybenzohydrazide; 4-Isopropoxy-benzoic acid hydrazide

Database IDs

• CAS Number: 90873-17-9
• MDL Number: MFCD01922078
• PubChem SID: 160990406
• PubChem CID: 1990428

CALCULATED PROPERTIES

• Acid pKa: 14.501873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1421754
• LogD (pH = 7.4): 1.1431102
• Log P: 1.1431221
• Molar Refractivity: 55.2511 cm^3
• Polarizability: 20.788189 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%