3-hydrazinyl-4-methylbenzoic acid hydrochloride

• ChemBase ID: 34961
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: C(=O)(c1cc(c(cc1)C)NN)O.Cl
• Canonical SMILES: NNc1cc(ccc1C)C(=O)O.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-5-2-3-6(8(11)12)4-7(5)10-9;/h2-4,10H,9H2,1H3,(H,11,12);1H
• InChIKey: BJDSGGGWVYBYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-4-methylbenzoic acid hydrochloride
• IUPAC Traditional name: 3-hydrazinyl-4-methylbenzoic acid hydrochloride
• Synonyms: 3-Hydrazino-4-methylbenzoic acid hydrochloride

Database IDs

• CAS Number: 61100-70-7
• MDL Number: MFCD11870757
• PubChem SID: 160998268
• PubChem CID: 56777508

CALCULATED PROPERTIES

• Acid pKa: 4.553892
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6557376
• LogD (pH = 7.4): -0.89254725
• Log P: 0.7582602
• Molar Refractivity: 48.0621 cm^3
• Polarizability: 16.996256 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false