3-bromo-5-nitrobenzaldehyde

• ChemBase ID: 67011
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: C(=O)c1cc(cc(c1)[N+](=O)[O-])Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
• InChIKey: OUDCOMBHRXKPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-bromo-5-nitrobenzaldehyde
• Synonyms: 3-Bromo-5-nitrobenzaldehyde; 3-Bromo-5-nitrobenzaldehyde; 3-溴-5-硝基苯甲醛

Database IDs

• CAS Number: 355134-13-3
• MDL Number: MFCD00100097
• PubChem SID: 162032747
• PubChem CID: 16743966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.394485
• LogD (pH = 7.4): 2.394485
• Log P: 2.394485
• Molar Refractivity: 46.5853 cm^3
• Polarizability: 17.166012 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H4BrNO3

DETAILS

Sigma Aldrich - 702986

Packaging
1 g in glass bottle
250 mg in glass bottle