3-methylbenzohydrazide

• ChemBase ID: 52548
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(cc(ccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: XFNNAMBYJSQXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-methyl
• Synonyms: m-Toluic acid hydrazide; 3-methylbenzohydrazide; m-Toluic hydrazide; 间甲苯甲酸酰肼

Database IDs

• CAS Number: 13050-47-0
• EC Number: 235-926-6
• MDL Number: MFCD00014760
• Beilstein Number: 2045125
• PubChem SID: 162057311
• PubChem CID: 83082

CALCULATED PROPERTIES

• Acid pKa: 14.524355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0399296
• LogD (pH = 7.4): 1.0408204
• Log P: 1.0408318
• Molar Refractivity: 44.6617 cm^3
• Polarizability: 16.347252 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C; 96 - 98°C; 96-97°C
• Hydrophobicity(logP): 0.764

Safety Information

• Storage Warning: 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%; 97%