3-bromobenzene-1-thiol

• ChemBase ID: 8523
• Molecular Formular: C6H5BrS
• Molecular Mass: 189.0729
• Monoisotopic Mass: 187.92953316
• SMILES: c1(Br)cc(S)ccc1
• Canonical SMILES: Sc1cccc(c1)Br
• InChI: InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: HNGQQUDFJDROPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1-thiol
• IUPAC Traditional name: 3-bromobenzenethiol
• Synonyms: 3-Bromobenzenethiol; 3-Bromothiophenol; 3-Bromobenzenethiol; 3-Bromophenyl mercaptan; 3-Bromothiophenol 97%; 3-bromobenzene-1-thiol; 5-BroMothiophen-2-ol; 3-Bromothiophenol; 3-溴苯硫醇; 3-溴苯硫酚

Database IDs

• CAS Number: 6320-01-0; 1313392-39-0
• EC Number: 228-664-9
• MDL Number: MFCD00009603
• Beilstein Number: 1926242
• PubChem SID: 24855700; 24851122; 160971830
• PubChem CID: 80597

CALCULATED PROPERTIES

• Acid pKa: 5.480048
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5408003
• LogD (pH = 7.4): 1.5246248
• Log P: 2.8352056
• Molar Refractivity: 41.6906 cm^3
• Polarizability: 16.130135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121°C/21mm; 123-124 °C/40 mmHg(lit.); 123-124°C/40mm
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 1.599; 1.832; 1.832 g/mL at 25 °C(lit.)
• Refractive Index: 1.6324; n20/D 1.634; n20/D 1.634(lit.)
• Hydrophobicity(logP): 3.538

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Toxic/Stench/Air Sensitive/Keep Cold/Store under Argon; TOXIC, STENCH, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥92.0% (GC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: BrC6H4SH

DETAILS

Sigma Aldrich - 259306

Packaging
5 g in glass bottle