2-bromo(1,2,3,4,5,6-13C6)benzene-1-thiol

• ChemBase ID: 136497
• Molecular Formular: C6H5BrS
• Molecular Mass: 195.02882903
• Monoisotopic Mass: 193.94966219
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)S)Br
• Canonical SMILES: S[13c]1[13cH][13cH][13cH][13cH][13c]1Br
• InChI: InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: YUQUNWNSQDULTI-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzene-1-thiol
• IUPAC Traditional name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzenethiol
• Synonyms: 2-Bromobenzenethiol-13C6; 2-Bromothiophenol-13C6

Database IDs

• MDL Number: MFCD19686988
• PubChem SID: 162230767
• PubChem CID: 71309862

CALCULATED PROPERTIES

• Acid pKa: 5.428598
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5157816
• LogD (pH = 7.4): 1.5132532
• Log P: 2.8352056
• Molar Refractivity: 41.6906 cm^3
• Polarizability: 16.135664 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130 °C/25 mmHg(lit.)
• Density: 1.622 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 194.97 by atom % calculation
• Linear Formula: Br13C6H4SH

DETAILS

Sigma Aldrich - 697567

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.