2-amino-3-bromo-5-nitrobenzonitrile

• ChemBase ID: 77620
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: N#Cc1c(c(cc(c1)[N+](=O)[O-])Br)N
• Canonical SMILES: N#Cc1cc(cc(c1N)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
• InChIKey: MUHLVSZIVTURCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromo-5-nitrobenzonitrile
• IUPAC Traditional name: 2-amino-3-bromo-5-nitrobenzonitrile
• Synonyms: 2-Bromo-6-cyano-4-nitroaniline; 4-Amino-3-bromo-5-cyanonitrobenzene; 2-Amino-3-bromo-5-nitrobenzonitrile; 2-Amino-3-bromo-5-nitrobenzonitrile; 2-氨基-3-溴-5-硝基苯甲腈

Database IDs

• CAS Number: 17601-94-4
• EC Number: 241-574-4
• MDL Number: MFCD00054185
• PubChem SID: 162042492; 24873907
• PubChem CID: 87173

CALCULATED PROPERTIES

• Acid pKa: 14.902721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7091528
• LogD (pH = 7.4): 1.7091528
• Log P: 1.7091528
• Molar Refractivity: 50.4233 cm^3
• Polarizability: 18.247524 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C(lit.); 180-185°C; 186-190°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P307+P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H2(Br)(NO2)CN

DETAILS

Sigma Aldrich - 516929

Packaging
1, 5 g in glass bottle