2,5-dibromobenzaldehyde

• ChemBase ID: 67512
• Molecular Formular: C7H4Br2O
• Molecular Mass: 263.91406
• Monoisotopic Mass: 261.86288875
• SMILES: C(=O)c1c(ccc(c1)Br)Br
• Canonical SMILES: O=Cc1cc(Br)ccc1Br
• InChI: InChI=1S/C7H4Br2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
• InChIKey: BQBXKWGMPUCSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzaldehyde
• IUPAC Traditional name: 2,5-dibromobenzaldehyde
• Synonyms: 2,5-Dibromobenzaldehyde; 2,5-Dibromobenzaldehyde; 2,5-二溴苯甲醛

Database IDs

• CAS Number: 74553-29-0
• MDL Number: MFCD00462864
• PubChem SID: 24884553; 162033247
• PubChem CID: 13540069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2232535
• LogD (pH = 7.4): 3.2232535
• Log P: 3.2232535
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 18.154724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-102°C; 88-92 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Irritant (Xi)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-50/53; 36/37/38
• Safety Statements: 26-36/37/39-45-60-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 2

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H4Br2O

DETAILS

Sigma Aldrich - 661899

Packaging
1, 5 g in glass bottle