4-hydrazinylbenzoic acid

• ChemBase ID: 91811
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: N(c1ccc(cc1)C(=O)O)N
• Canonical SMILES: NNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)
• InChIKey: PCNFLKVWBDNNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzoic acid
• IUPAC Traditional name: 4-hydrazinylbenzoic acid
• Synonyms: 4-Carboxyphenylhydrazine; 4-Hydrazinobenzoic acid; p-CARBOXYPHENYLHYDRAZINE; 4-Hydrazinobenzoic acid; 4-hydrazinylbenzoic acid; 对肼基苯甲酸; 4-肼基苯甲酸

Database IDs

• CAS Number: 619-67-0
• EC Number: 210-609-5
• MDL Number: MFCD00007581
• Beilstein Number: 387378
• PubChem SID: 162078509; 24854804
• PubChem CID: 12089

CALCULATED PROPERTIES

• Acid pKa: 4.3872323
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09178551
• LogD (pH = 7.4): -1.6480011
• Log P: 0.050391994
• Molar Refractivity: 43.0209 cm^3
• Polarizability: 15.237115 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220°C; 218 °C (dec.)(lit.); ca 216°C dec.

Safety Information

• Storage Warning: Irritant
• RTECS: DH1700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NNHC6H4CO2H

DETAILS

MP Biomedicals - 05212741

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246395

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• Formation of hydrazone derivatives with chiral aldehydes and ketones is the basis of a resolution method utilizing diastereomeric salts of the carboxyl group with homochiral bases: Liebigs Ann. Chem., 757, 15 (1972).