4-bromobenzene-1-thiol

• ChemBase ID: 15103
• Molecular Formular: C6H5BrS
• Molecular Mass: 189.0729
• Monoisotopic Mass: 187.92953316
• SMILES: c1(ccc(cc1)Br)S
• Canonical SMILES: Sc1ccc(cc1)Br
• InChI: InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: FTBCOQFMQSTCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-thiol
• IUPAC Traditional name: benzenethiol, 4-bromo-
• Synonyms: 4-Bromothiophenol; 4-Bromothiophenol; 4-Bromobenzenethiol; 4-Bromophenyl mercaptan; 4-Bromothiophenol 97%; 4-溴苯硫醇; 4-溴苯硫酚

Database IDs

• CAS Number: 106-53-6
• EC Number: 203-407-3
• MDL Number: MFCD00004845
• Beilstein Number: 507031
• PubChem SID: 24892058; 160978410
• PubChem CID: 66049

CALCULATED PROPERTIES

• Acid pKa: 5.493904
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.547317
• LogD (pH = 7.4): 1.5278641
• Log P: 2.8352056
• Molar Refractivity: 41.6906 cm^3
• Polarizability: 16.129602 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-78°C; 72-78°C; 73-76 °C; 73-76 °C(lit.); 74-76°C
• Boiling Point: 239 °C(lit.); 239°C; 239°C

Safety Information

• Storage Warning: Air Sensitive; AIR SENSITIVE, TOXIC, STENCH; Corrosive/Toxic/Stench/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 25-34; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• 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-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (RT); 95%; 98%
• Grade: technical
• Linear Formula: BrC6H4SH

DETAILS

Sigma Aldrich - B81956

Packaging
5, 25 g in glass bottle