3,4-dibromothiophene-2-carbaldehyde

• ChemBase ID: 141575
• Molecular Formular: C5H2Br2OS
• Molecular Mass: 269.94178
• Monoisotopic Mass: 267.81930968
• SMILES: c1c(c(c(s1)C=O)Br)Br
• Canonical SMILES: O=Cc1scc(c1Br)Br
• InChI: InChI=1S/C5H2Br2OS/c6-3-2-9-4(1-8)5(3)7/h1-2H
• InChIKey: QCCFUWPEUHXQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromothiophene-2-carbaldehyde
• IUPAC Traditional name: 3,4-dibromothiophene-2-carbaldehyde
• Synonyms: 3,4-Dibromothiophene-2-carbaldehyde; 3,4-Dibromothiophene-2-carboxaldehyde; 3,4-二溴噻吩-2-甲醛; 3,4-二溴噻吩-2-羧醛

Database IDs

• CAS Number: 32896-02-9
• MDL Number: MFCD08281875
• PubChem SID: 162235809
• PubChem CID: 12559528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1361349
• LogD (pH = 7.4): 3.1361349
• Log P: 3.1361349
• Molar Refractivity: 44.7775 cm^3
• Polarizability: 17.126625 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H2Br2OS

DETAILS

Sigma Aldrich - 707090

Packaging
1 g in glass bottle