4-methoxybenzohydrazide

• ChemBase ID: 52135
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1ccc(cc1)OC)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: REKQLYUAUXYJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, P-methoxy
• Synonyms: 4-Methoxybenzhydrazide; 4-Methoxybenzohydrazide; 4-Methoxybenzoic acid hydrazide; 4-methoxybenzene-1-carbohydrazide; 4-Methoxybenzohydrazide; p-Anisic hydrazide; 4-Methoxybenzhydrazide; 4-甲氧基苯酰肼; 4-甲氧基苯甲酰肼

Database IDs

• CAS Number: 3290-99-1
• EC Number: 221-952-5
• MDL Number: MFCD00017073
• Beilstein Number: 389017
• PubChem SID: 24879737; 162056898
• PubChem CID: 76792

CALCULATED PROPERTIES

• Acid pKa: 14.514363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36879033
• LogD (pH = 7.4): 0.36972716
• Log P: 0.36973915
• Molar Refractivity: 46.0837 cm^3
• Polarizability: 17.115519 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 136-140 °C(lit.); 136-140°C; 136-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: BZ4800000
• 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: 95%; 97%; 98%; 98+%
• Linear Formula: H3COC6H4CONHNH2

DETAILS

Sigma Aldrich - 558346

Packaging
5, 25 g in glass bottle