2-bromo-3-(dimethylamino)prop-2-enal

• ChemBase ID: 141576
• Molecular Formular: C5H8BrNO
• Molecular Mass: 178.02712
• Monoisotopic Mass: 176.97892588
• SMILES: CN(C)/C=C(/C=O)\Br
• Canonical SMILES: O=C/C(=C/N(C)C)/Br
• InChI: InChI=1S/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3
• InChIKey: ACBSCWFIKSDJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(dimethylamino)prop-2-enal
• IUPAC Traditional name: 2-bromo-3-(dimethylamino)prop-2-enal
• Synonyms: 2-Bromo-3-(dimethylamino)acrolein; 2-bromo-3-(dimethylamino)prop-2-enal; 2-溴-3-(二甲基氨基)丙烯醛

Database IDs

• CAS Number: 26387-66-6
• MDL Number: MFCD12923222
• PubChem SID: 162235810
• PubChem CID: 21591479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5124375
• LogD (pH = 7.4): 0.5159809
• Log P: 0.51602626
• Molar Refractivity: 37.6798 cm^3
• Polarizability: 13.779232 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C; 67-72 °C
• Hydrophobicity(logP): 0.92

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 25-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H334
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C5H8BrNO

DETAILS

Sigma Aldrich - 706612

Packaging
1 g in glass bottle
250 mg in glass bottle