3-bromo-2-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 34766
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1(cc(c(c(c1)C=O)O)Br)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(cc(c1O)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H
• InChIKey: BESBCGANGAEHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-nitrobenzaldehyde
• Synonyms: 3-Bromo-2-hydroxy-5-nitrobenzaldehyde; 3-Bromo-2-hydroxy-5-nitrobenzenecarbaldehyde; 3-Bromo-2-hydroxy-5-nitrobenzaldehyde; 3-Bromo-5-nitrosalicylaldehyde; 3-溴-2-羟基-5-硝基苯甲醛; 3-溴-5-硝基水杨醛

Database IDs

• CAS Number: 16789-84-7
• MDL Number: MFCD00051833
• Beilstein Number: 1213613
• PubChem SID: 160998073; 24883901
• PubChem CID: 519307

CALCULATED PROPERTIES

• Acid pKa: 4.7379107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.934285
• LogD (pH = 7.4): 0.83031034
• Log P: 2.7409196
• Molar Refractivity: 48.5662 cm^3
• Polarizability: 17.895582 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 146-149 °C; 147-151°C; 148-150°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrNO4

DETAILS

Sigma Aldrich - 652784

Packaging
1, 5 g in glass bottle