3-nitrobenzene-1,2-diamine

• ChemBase ID: 91220
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: Nc1c(c(ccc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)N
• InChI: InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2
• InChIKey: IOCXBXZBNOYTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 3-nitro-O-phenylenediamine
• Synonyms: 3-Nitrobenzene-1,2-diamine; 1,2-Diamino-3-nitrobenzene; 2,3-Diaminonitrobenzene; 2,3-Diaminonitrobenzene; 3-Nitro-o-phenylenediamine; 3-nitrobenzene-1,2-diamine; 3-Nitro-o-phenylenediamine; 3-Nitro-1,2-phenylenediamine; 1,2-二氨基-3-硝基苯; 3-硝基邻苯二胺; 3-硝基-1,2-苯二胺

Database IDs

• CAS Number: 3694-52-8
• EC Number: 223-013-5
• MDL Number: MFCD00007722
• Beilstein Number: 909344
• PubChem SID: 162077924; 24897556; 24886472
• PubChem CID: 4359525

CALCULATED PROPERTIES

• Acid pKa: 14.845588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9052752
• LogD (pH = 7.4): 0.9053768
• Log P: 0.9053781
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 14.52942 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159 °C; 156-159 °C(lit.); 156-162°C; 157-162°C

Safety Information

• Storage Warning: Irritant
• RTECS: ST2974000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: ≥97.0% (HPLC); 96%; 97%; 98%
• Grade: purum
• Linear Formula: O2NC6H3(NH2)2

DETAILS

Sigma Aldrich - N21308

Packaging
1, 5 g in glass bottle