3-methyl-4-nitrobenzohydrazide

• ChemBase ID: 25796
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1c(cc(C(=O)NN)cc1)C)[O-]
• Canonical SMILES: NNC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c1-5-4-6(8(12)10-9)2-3-7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: SMRIMKXHORAHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzohydrazide
• IUPAC Traditional name: 3-methyl-4-nitrobenzohydrazide
• Synonyms: 3-methyl-4-nitrobenzene-1-carbohydrazide; 3-Methyl-4-nitrobenzohydrazide; 3-Methyl-4-nitrobenzhydrazide; 3-甲基-4-硝基苯酰肼

Database IDs

• CAS Number: 72198-83-5
• MDL Number: MFCD00220059
• PubChem SID: 160989103; 24885558
• PubChem CID: 3308571

CALCULATED PROPERTIES

• Acid pKa: 13.252072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9800598
• LogD (pH = 7.4): 0.98080593
• Log P: 0.980816
• Molar Refractivity: 50.9822 cm^3
• Polarizability: 18.302486 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 147-152 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9N3O3

DETAILS

Sigma Aldrich - 680370

Packaging
1, 5 g in glass bottle