4-fluoro-3-methylbenzene-1-thiol

• ChemBase ID: 61755
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1(c(ccc(c1)S)F)C
• Canonical SMILES: Sc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H7FS/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: WIYZIRGRLJSWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzene-1-thiol
• IUPAC Traditional name: 4-fluoro-3-methylbenzenethiol
• Synonyms: 4-Fluoro-3-methylbenzene-1-thiol

Database IDs

• CAS Number: 845790-87-6
• MDL Number: MFCD06201757
• PubChem SID: 162027496
• PubChem CID: 2759042

CALCULATED PROPERTIES

• Acid pKa: 5.7166348
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5262666
• LogD (pH = 7.4): 1.4786494
• Log P: 2.7225764
• Molar Refractivity: 39.3254 cm^3
• Polarizability: 14.784772 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%