(4-bromophenyl)methanethiol

• ChemBase ID: 151964
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: c1cc(ccc1CS)Br
• Canonical SMILES: SCc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: CUCKXDPCCYHFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanethiol
• IUPAC Traditional name: (4-bromophenyl)methanethiol
• Synonyms: 4-Bromo-alpha-toluenethiol; (4-Bromophenyl)methanethiol; 4-Bromo-α-toluenethiol; 4-Bromobenzyl mercaptan; 4-溴苄基硫醇; 4-溴苯甲基硫醇; 4-溴苄硫醇

Database IDs

• CAS Number: 19552-10-4
• EC Number: None
• MDL Number: MFCD03701566
• PubChem SID: 162246110; 24880335
• PubChem CID: 271218

CALCULATED PROPERTIES

• Acid pKa: 9.9311695
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2260032
• LogD (pH = 7.4): 3.2248337
• Log P: 3.226018
• Molar Refractivity: 46.5253 cm^3
• Polarizability: 17.961147 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 27-31 °C(lit.)
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4CH2SH

DETAILS

Sigma Aldrich - 566950

Packaging
1 g in glass bottle