2-amino-5-nitrobenzonitrile

• ChemBase ID: 69573
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: C(#N)c1c(N)ccc(c1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
• InChIKey: MGCGMYPNXAFGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitrobenzonitrile
• IUPAC Traditional name: benzonitrile, 2-amino-5-nitro-
• Synonyms: 2-amino-5-nitrobenzonitrile; 2-Cyano-4-nitroaniline; 5-Nitroanthranilonitrile; 2-Amino-5-nitrobenzonitrile; 5-Nitroanthranilonitrile; 5-硝基邻氨基苯甲腈; 2-氰基-4-硝基苯胺; 5-硝基邻氨基苯甲腈; 2-氨基-5-硝基苯甲腈

Database IDs

• CAS Number: 17420-30-3
• EC Number: 241-446-8
• MDL Number: MFCD00007362
• Beilstein Number: 1425714
• PubChem SID: 24849349; 162035299
• PubChem CID: 28532

CALCULATED PROPERTIES

• Acid pKa: 16.24716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9403995
• LogD (pH = 7.4): 0.94040024
• Log P: 0.94040024
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.222438 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-207 °C(lit.); 207-210°C
• Flash Point: 234 °C; 453.2 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: BX2500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 95%; 95+%
• Grade: technical
• Linear Formula: O2NC6H3(NH2)CN

DETAILS

Sigma Aldrich - 153494

Packaging
100 g in poly bottle
5 g in glass bottle