(2-bromophenyl)methanethiol

• ChemBase ID: 74897
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: SCc1c(cccc1)Br
• Canonical SMILES: SCc1ccccc1Br
• InChI: InChI=1S/C7H7BrS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: UJNSDLRPHRMVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanethiol
• IUPAC Traditional name: (2-bromophenyl)methanethiol
• Synonyms: 2-Bromobenzyl mercaptan; 2-Bromo-alpha-toluenethiol; 2-Bromobenzyl mercaptan; 2-溴苄硫醇

Database IDs

• CAS Number: 143888-85-1
• MDL Number: MFCD04038925
• PubChem SID: 24881480; 162039815
• PubChem CID: 2773673

CALCULATED PROPERTIES

• Acid pKa: 9.920808
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2260027
• LogD (pH = 7.4): 3.224805
• Log P: 3.226018
• Molar Refractivity: 46.5253 cm^3
• Polarizability: 17.961948 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 256-257 °C(lit.); 256-257°C; 256-257°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.527; 1.527 g/mL at 25 °C(lit.)
• Refractive Index: 1.617; 1.6170; n20/D 1.6170(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 99%
• Linear Formula: BrC6H4CH2SH

DETAILS

Sigma Aldrich - 593982

Packaging
1 g in glass bottle