3-nitrobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 146954
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C(=N)N.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H7N3O2.ClH/c8-7(9)5-2-1-3-6(4-5)10(11)12;/h1-4H,(H3,8,9);1H
• InChIKey: DKNQVJWYIUJWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-nitrobenzenecarboximidamide hydrochloride
• Synonyms: 3-Nitrobenzamidine hydrochloride; 3-nitrobenzene-1-carboximidamide hydrochloride; 3-NITROBENZAMIDINE HYDROCHLORIDE; 3-硝基苯甲脒 盐酸盐

Database IDs

• CAS Number: 56406-50-9
• EC Number: 260-159-9
• MDL Number: MFCD00012844
• PubChem SID: 24848404; 162241146
• PubChem CID: 12456162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5784808
• LogD (pH = 7.4): -1.3774488
• Log P: 0.83369845
• Molar Refractivity: 54.051 cm^3
• Polarizability: 15.923295 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248 °C(lit.); 246 - 248°C
• Hydrophobicity(logP): 0.718

Safety Information

• RTECS: CV6295000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Salt Data: HCl
• Impurities: 5% ammonium chloride
• Linear Formula: O2NC6H4C(=NH)NH2 · HCl

DETAILS

Sigma Aldrich - 139327

Packaging
5 g in glass bottle