3-methoxybenzohydrazide

• ChemBase ID: 52474
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cc(ccc1)OC)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: VMZSDAQEWPNOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-methoxy
• Synonyms: 3-methoxybenzene-1-carbohydrazide; 3-Methoxybenzhydrazide; m-Anisic hydrazide; 3-Methoxybenzhydrazide; 3-methoxybenzohydrazide; 3-Methoxybenzoic hydrazide; m-Anisic hydrazide; 3-甲氧基苯酰肼; 3-甲氧基苯酰肼; 3-甲氧基苯-1-碳酰肼

Database IDs

• CAS Number: 5785-06-8
• EC Number: 227-310-0
• MDL Number: MFCD00007601
• Beilstein Number: 2092135
• PubChem SID: 24855717; 162057237
• PubChem CID: 79848

CALCULATED PROPERTIES

• Acid pKa: 14.045088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36888877
• LogD (pH = 7.4): 0.36972836
• Log P: 0.36973915
• Molar Refractivity: 46.0837 cm^3
• Polarizability: 17.116106 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 93-95 °C(lit.); 93-95°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CH3OC6H4CONHNH2

DETAILS

Sigma Aldrich - 259608

Packaging
5, 25 g in glass bottle