2,2,2-tribromoacetaldehyde

• ChemBase ID: 91443
• Molecular Formular: C2HBr3O
• Molecular Mass: 280.74074
• Monoisotopic Mass: 277.75775065
• SMILES: BrC(Br)(C=O)Br
• Canonical SMILES: O=CC(Br)(Br)Br
• InChI: InChI=1S/C2HBr3O/c3-2(4,5)1-6/h1H
• InChIKey: YTGSYRVSBPFKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-tribromoacetaldehyde
• IUPAC Traditional name: tribromoacetaldehyde
• Synonyms: Bromal; Tribromoacetaldehyde; Tribromoacetylaldehyde; 2,2,2-tribromoacetaldehyde; 溴醛; 三溴乙醛

Database IDs

• CAS Number: 115-17-3
• EC Number: 204-067-9
• MDL Number: MFCD00006961
• Beilstein Number: 1098614
• PubChem SID: 24900226; 162078142
• PubChem CID: 8256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.821545
• LogD (pH = 7.4): 1.821545
• Log P: 1.821545
• Molar Refractivity: 35.6584 cm^3
• Polarizability: 14.027282 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 44°C
• Boiling Point: 174 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 2.665 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)
• Hydrophobicity(logP): 2.075

Safety Information

• Storage Warning: Irritant
• RTECS: AB3237500
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-27-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H314
• GHS Precautionary statements: P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: Br3CCHO

DETAILS

Sigma Aldrich - T48003

Packaging
25, 100 g in glass bottle