2-(4-chloro-2-methylphenoxy)acetohydrazide

• ChemBase ID: 21621
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: C(=O)(NN)COc1c(cc(cc1)Cl)C
• Canonical SMILES: NNC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C9H11ClN2O2/c1-6-4-7(10)2-3-8(6)14-5-9(13)12-11/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: JXQVZCTYFYWQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)acetohydrazide
• Synonyms: 2-(4-Chloro-2-methylphenoxy)acetohydrazide; (4-Chloro-2-methylphenoxy)acetic acid hydrazide 98%; 2-(4-chloro-o-tolyloxy)acetic acid hydrazide; 2-(4-Chloro-2-methylphenoxy)acetic acid hydrazide; 2-(4-氯-2-甲基苯氧基)乙酸肼

Database IDs

• CAS Number: 32022-38-1
• EC Number: 000-000-0
• MDL Number: MFCD00082720
• Beilstein Number: 983137
• PubChem SID: 160984928
• PubChem CID: 149463

CALCULATED PROPERTIES

• Acid pKa: 11.255553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3061857
• LogD (pH = 7.4): 1.3075327
• Log P: 1.3076056
• Molar Refractivity: 54.7581 cm^3
• Polarizability: 20.994043 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 95+%; 96%