amino 4-nitrobenzoate

• ChemBase ID: 141781
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1cc(ccc1C(=O)ON)[N+](=O)[O-]
• Canonical SMILES: NOC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,8H2
• InChIKey: VTKRSTQMGNRMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: amino 4-nitrobenzoate
• IUPAC Traditional name: amino 4-nitrobenzoate
• Synonyms: NbzONH2; O-(4-Nitrobenzoyl)hydroxylamine; O-(4-硝基苯甲酰)羟胺

Database IDs

• CAS Number: 35657-36-4
• MDL Number: MFCD11976095
• Beilstein Number: 1966666
• PubChem SID: 162236015
• PubChem CID: 426419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3961729
• LogD (pH = 7.4): 1.3965504
• Log P: 1.3965552
• Molar Refractivity: 44.9954 cm^3
• Polarizability: 16.410984 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C7H6N2O4

DETAILS

Sigma Aldrich - 712035

Packaging
1 g in glass bottle