4-bromo-3-nitrobenzaldehyde

• ChemBase ID: 67674
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: C(=O)c1cc(c(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
• InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-bromo-3-nitrobenzaldehyde
• Synonyms: 4-Bromo-3-nitrobenzaldehyde; 4-Bromo-3-nitrobenzaldehyde; 4-溴-3-硝基苯甲醛

Database IDs

• CAS Number: 163596-75-6
• MDL Number: MFCD00204031
• PubChem SID: 24874302; 162033409
• PubChem CID: 808792

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: 17.172018 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-38-43-50
• Safety Statements: 26-36/37-45-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 523151

Packaging
1, 5 g in glass bottle