2-nitrobenzene-1,4-diamine

• ChemBase ID: 69856
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(cc(cc1)N)[N+](=O)[O-])N
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2
• InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,4-diamine
• IUPAC Traditional name: 1,4-benzenediamine, 2-nitro-
• Synonyms: 1,4-Diamino-2-nitrobenzene; 2-Nitro-p-phenylenediamine; 2-Nitro-1,4-phenylenediamine; 2-Nitro-p-phenylenediamine; 2-Nitro-1,4-phenylenediamine; 2-Nitrophenylene-1,4-diamine; 2,5-Diaminonitrobenzene; Nitrobenzene-1,4-diamine; 1,4-二氨基-2-硝基苯; 2-硝基对苯二胺; 2-硝基-1,4-苯二胺; 2-硝基对亚苯基二胺

Database IDs

• CAS Number: 5307-14-2
• EC Number: 226-164-5
• MDL Number: MFCD00007903
• Beilstein Number: 2210195
• PubChem SID: 162035581; 24897551; 24886594
• PubChem CID: 4338370

CALCULATED PROPERTIES

• Acid pKa: 17.921879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90080225
• LogD (pH = 7.4): 0.90532017
• Log P: 0.9053781
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 14.527948 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C; 135-138 °C; 135-138 °C(lit.); 135-138°C

Safety Information

• Storage Warning: Harmful/Carcinogenic/Teratogenic/Mutagenic/Light Sensitive/Keep Cold; IRRITANT
• RTECS: ST3000000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 40-68; 43
• Safety Statements: 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317; H341-H351
• GHS Precautionary statements: P280; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 95%; 95+%; 98%
• Grade: technical
• Linear Formula: O2NC6H3(NH2)2

DETAILS

Sigma Aldrich - N21200

Packaging
100 g in glass bottle