2-methylbenzohydrazide

• ChemBase ID: 52549
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(c(cccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccccc1C
• InChI: InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: KFXLXEQCRFGDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, O-methyl
• Synonyms: o-Toluic acid hydrazide; o-Toluic hydrazide; 2-Methylbenzohydrazide; 2-Methylbenzohydrazide; o-Toluic hydrazide; 2-Methylbenzoic acid hydrazide; 邻甲苯甲酰肼

Database IDs

• CAS Number: 7658-80-2
• EC Number: 231-623-8
• MDL Number: MFCD00014756
• Beilstein Number: 1862809
• PubChem SID: 162057312
• PubChem CID: 82110

CALCULATED PROPERTIES

• Acid pKa: 14.773206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.039902
• LogD (pH = 7.4): 1.0408201
• Log P: 1.0408318
• Molar Refractivity: 44.6617 cm^3
• Polarizability: 16.34817 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C; 122-124°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: 97%; 98+%