ethyl 3-hydrazinylbenzoate

• ChemBase ID: 293521
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O=C(OCC)c1cccc(NN)c1
• Canonical SMILES: CCOC(=O)c1cccc(c1)NN
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,11H,2,10H2,1H3
• InChIKey: HAHYIMGJWDNBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydrazinylbenzoate
• IUPAC Traditional name: ethyl 3-hydrazinylbenzoate
• Synonyms: ethyl 3-hydrazinobenzoate; Ethyl-3-hydrazinobenzoate; 3-HYDRAZINO-BENZOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 90556-87-9; 14685-90-6
• MDL Number: MFCD05662491
• PubChem SID: 180679052
• PubChem CID: 21701845

CALCULATED PROPERTIES

• Acid pKa: 19.915016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5816753
• LogD (pH = 7.4): 1.7230372
• Log P: 1.7251734
• Molar Refractivity: 52.5386 cm^3
• Polarizability: 19.15505 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%