2,3,5-tribromothiophene

• ChemBase ID: 7826
• Molecular Formular: C4HBr3S
• Molecular Mass: 320.82774
• Monoisotopic Mass: 317.73490703
• SMILES: c1(cc(sc1Br)Br)Br
• Canonical SMILES: Brc1sc(c(c1)Br)Br
• InChI: InChI=1S/C4HBr3S/c5-2-1-3(6)8-4(2)7/h1H
• InChIKey: SKDNDSLDRLEELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-tribromothiophene
• IUPAC Traditional name: thiophene, 2,3,5-tribromo-
• Synonyms: 2,3,5-Tribromothiophene; 2,3,5-Tribromothiophene; 2,3,5-三溴噻吩

Database IDs

• CAS Number: 3141-24-0
• EC Number: 221-544-7
• MDL Number: MFCD00014521
• Beilstein Number: 111486
• PubChem SID: 24850418; 160971133
• PubChem CID: 76592

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3919377
• LogD (pH = 7.4): 4.3919377
• Log P: 4.3919377
• Molar Refractivity: 44.352 cm^3
• Polarizability: 18.4419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 25-28 °C(lit.); 25-29°C; 25-29°C; 28-29°C
• Boiling Point: 120 °C/11 mmHg(lit.); 120°C/11mm; 77-78°C/0.7mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.483; 2.483 g/mL at 25 °C(lit.)
• Refractive Index: 1.664; 1.6640; n20/D 1.664(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C4HBr3S

DETAILS

Sigma Aldrich - 172758

Packaging
25 g in glass bottle