(3-bromophenyl)methanethiol

• ChemBase ID: 296187
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: c1cc(cc(c1)Br)CS
• Canonical SMILES: SCc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: LXEHTZZVGCUFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)methanethiol
• IUPAC Traditional name: (3-bromophenyl)methanethiol
• Synonyms: 3-Bromo-alpha-toluenethiol; 3-Bromobenzyl mercaptan; 3-溴苄基硫醇

Database IDs

• CAS Number: 886497-84-3
• EC Number: None
• MDL Number: MFCD06798010
• PubChem SID: 180681718
• PubChem CID: 2761417

CALCULATED PROPERTIES

• Acid pKa: 9.930821
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2260032
• LogD (pH = 7.4): 3.2248328
• Log P: 3.226018
• Molar Refractivity: 46.5253 cm^3
• Polarizability: 17.961172 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• 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

Product Information

• Purity: 98%