3-fluoro-4-methylbenzene-1-thiol

• ChemBase ID: 44364
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1(cc(S)ccc1C)F
• Canonical SMILES: Sc1ccc(c(c1)F)C
• InChI: InChI=1S/C7H7FS/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
• InChIKey: NLIOVTBTQHQXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzene-1-thiol
• IUPAC Traditional name: 3-fluoro-4-methylbenzenethiol
• Synonyms: 2-Fluoro-4-thiotoluene; 3-Fluoro-4-methylphenyl mercaptan; 3-Fluoro-4-methylbenzenethiol; 2-Fluoro-4-mercaptotoluene,2-Fluoro-4-sulphanyltoluene; 3-Fluoro-4-methylthiophenol; 3-Fluoro-4-methylbenzenethiol

Database IDs

• CAS Number: 64359-35-9
• MDL Number: MFCD06201750
• PubChem SID: 162049127
• PubChem CID: 2759040

CALCULATED PROPERTIES

• Acid pKa: 5.689933
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5165966
• LogD (pH = 7.4): 1.4698526
• Log P: 2.7225764
• Molar Refractivity: 39.3254 cm^3
• Polarizability: 14.785575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%