3-hydrazinylbenzoic acid

• ChemBase ID: 33232
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1cc(NN)ccc1)O
• Canonical SMILES: NNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)
• InChIKey: VBYDSMBICNUTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzoic acid
• IUPAC Traditional name: 3-hydrazinylbenzoic acid
• Synonyms: 3-Hydrazinobenzoic acid; 3-Carboxyphenylhydrazine; 3-Hydrazinobenzoic acid; 3-肼基苯甲酸

Database IDs

• CAS Number: 38235-71-1
• MDL Number: MFCD00191447
• PubChem SID: 160996539
• PubChem CID: 2736521

CALCULATED PROPERTIES

• Acid pKa: 4.393872
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.019624937
• LogD (pH = 7.4): -1.5837501
• Log P: 0.121157646
• Molar Refractivity: 43.0209 cm^3
• Polarizability: 15.237775 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194°C; ca 194°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%