4-bromo-3-nitrobenzonitrile

• ChemBase ID: 90732
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: N#Cc1cc(c(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
• InChIKey: FXRMUJPWDOLCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzonitrile
• IUPAC Traditional name: 4-bromo-3-nitrobenzonitrile
• Synonyms: 4-Bromo-3-nitrobenzonitrile; 2-Bromo-5-cyanonitrobenzene; 4-Bromo-3-nitrobenzonitrile; 4-溴-3-硝基苯甲腈

Database IDs

• CAS Number: 89642-49-9
• MDL Number: MFCD00982006
• PubChem SID: 162077472
• PubChem CID: 3926861

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: 17.068672 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C; 116-120°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C7H3BrN2O2

DETAILS

Sigma Aldrich - 701246

Packaging
5, 25 g in glass bottle