2-bromo-5-chlorothiophene

• ChemBase ID: 6835
• Molecular Formular: C4H2BrClS
• Molecular Mass: 197.48068
• Monoisotopic Mass: 195.87491074
• SMILES: c1c(sc(c1)Cl)Br
• Canonical SMILES: Clc1ccc(s1)Br
• InChI: InChI=1S/C4H2BrClS/c5-3-1-2-4(6)7-3/h1-2H
• InChIKey: ZFAJPWYXLYGUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chlorothiophene
• IUPAC Traditional name: 2-bromo-5-chlorothiophene
• Synonyms: 2-Bromo-5-chlorothiophene; 2-Bromo-5-chlorothiophene; 2-溴-5-氯噻吩

Database IDs

• CAS Number: 2873-18-9
• EC Number: 220-708-5
• MDL Number: MFCD00014523
• Beilstein Number: 109897
• PubChem SID: 160970142; 24859813
• PubChem CID: 76133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.458477
• LogD (pH = 7.4): 3.458477
• Log P: 3.458477
• Molar Refractivity: 33.9112 cm^3
• Polarizability: 14.021719 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70 °C/18 mmHg(lit.); 69-70°C/18mm; 69-70°C/18mm; 69-71°C/18mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.803; 1.803 g/mL at 25 °C(lit.)
• Refractive Index: 1.5960; n20/D 1.596(lit.)
• Hydrophobicity(logP): 3.41

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2BrClS

DETAILS

Sigma Aldrich - 329762

Packaging
5, 25 g in glass bottle