2-bromo-5-nitrobenzonitrile

• ChemBase ID: 75446
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: N#Cc1c(ccc(c1)[N+](=O)[O-])Br
• Canonical SMILES: N#Cc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
• InChIKey: RKODNVITKISFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitrobenzonitrile
• IUPAC Traditional name: 2-bromo-5-nitrobenzonitrile
• Synonyms: 2-Bromo-5-nitrobenzonitrile; 2-bromo-5-nitrobenzonitrile; 2-Bromo-1-cyano-5-nitrobenzene; 2-Bromo-5-nitrobenzonitrile 98%; 1-Cyano-2-broMo-5-nitrobenzene; 2-溴-5-硝基苯甲腈

Database IDs

• CAS Number: 134604-07-2
• MDL Number: MFCD00234249
• PubChem SID: 162040364
• PubChem CID: 7095423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5380788
• LogD (pH = 7.4): 2.5380788
• Log P: 2.5380788
• Molar Refractivity: 45.7229 cm^3
• Polarizability: 17.066212 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C

Safety Information

• Storage Warning: Irritant/Store under Argon/Moisture Sensitive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H3BrN2O2

DETAILS

Sigma Aldrich - 701238

Packaging
5 g in glass bottle