3-bromo-2-chlorothiophene

• ChemBase ID: 13709
• Molecular Formular: C4H2BrClS
• Molecular Mass: 197.48068
• Monoisotopic Mass: 195.87491074
• SMILES: c1(c(ccs1)Br)Cl
• Canonical SMILES: Brc1ccsc1Cl
• InChI: InChI=1S/C4H2BrClS/c5-3-1-2-7-4(3)6/h1-2H
• InChIKey: KSHOQKKCPJELBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chlorothiophene
• IUPAC Traditional name: 3-bromo-2-chlorothiophene
• Synonyms: 3-Bromo-2-chlorothiophene; 3-Bromo-2-chlorothiophene; 3-溴-2-氯噻吩

Database IDs

• CAS Number: 40032-73-3
• MDL Number: MFCD00043883
• Beilstein Number: 1205539
• PubChem SID: 24873628; 160977016
• PubChem CID: 2724559

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.292481
• LogD (pH = 7.4): 3.292481
• Log P: 3.292481
• Molar Refractivity: 34.7513 cm^3
• Polarizability: 14.003928 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/9 mmHg(lit.); 70°C/9mm; 70°C/9mm
• Flash Point: 102 °C; 102°C; 215.6 °F; 85°C(185°F)
• Density: 1.808; 1.808 g/mL at 25 °C(lit.)
• Refractive Index: 1.5960; 1.6; 1.6000; n20/D 1.6(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 512389

Packaging
1 g in glass bottle