2-bromobenzene-1-thiol

• ChemBase ID: 8524
• Molecular Formular: C6H5BrS
• Molecular Mass: 189.0729
• Monoisotopic Mass: 187.92953316
• SMILES: c1(Br)c(cccc1)S
• Canonical SMILES: Sc1ccccc1Br
• InChI: InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: YUQUNWNSQDULTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1-thiol
• IUPAC Traditional name: 2-bromobenzenethiol
• Synonyms: 2-Bromobenzenethiol; 2-Bromothiophenol 97%; 2-Bromothiophenol; 2-Bromobenzenethiol; 2-Bromothiophenol; 2-溴苯硫醇; 2-溴苯硫酚; 2-溴硫代苯酚

Database IDs

• CAS Number: 6320-02-1
• EC Number: 228-665-4
• MDL Number: MFCD00004827
• Beilstein Number: 2039769
• PubChem SID: 24854576; 160971831; 24851120
• PubChem CID: 80598

CALCULATED PROPERTIES

• Acid pKa: 5.428598
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5157816
• LogD (pH = 7.4): 1.5132532
• Log P: 2.8352056
• Molar Refractivity: 41.6906 cm^3
• Polarizability: 16.135664 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to very deep yellow
• Boiling Point: 114-116°C/10mm; 128-130 °C/25 mmHg(lit.); 128-130°C/25mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.573; 1.573 g/mL at 25 °C(lit.); 1.604
• Refractive Index: 1.6350; 1.6355; n20/D 1.635; n20/D 1.635(lit.)

Safety Information

• Storage Warning: Air Sensitive; TOXIC, STENCH; Toxic/Corrosive/Stench/Keep Cold
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 25-34; 36/37/38
• Safety Statements: 23-26-36/37/39-45; 26
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P280-P303+P361+P353-P305+P351+P338-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (GC); 97%
• Grade: purum
• Linear Formula: BrC6H4SH

DETAILS

Sigma Aldrich - 242659

Packaging
10, 50 g in glass bottle