(2-chloro-6-fluorophenyl)methanethiol

• ChemBase ID: 94478
• Molecular Formular: C7H6ClFS
• Molecular Mass: 176.6389432
• Monoisotopic Mass: 175.98627709
• SMILES: Fc1cccc(c1CS)Cl
• Canonical SMILES: SCc1c(F)cccc1Cl
• InChI: InChI=1S/C7H6ClFS/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
• InChIKey: TXFPTJWQPHMUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)methanethiol
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)methanethiol
• Synonyms: 2-Chloro-6-fluorobenzyl mercaptan; (2-Chloro-6-fluorophenyl)methanethiol; 2-Chloro-6-fluorobenzylthiol 97%

Database IDs

• CAS Number: 170924-52-4
• MDL Number: MFCD00052473
• PubChem SID: 162081132
• PubChem CID: 588756

CALCULATED PROPERTIES

• Acid pKa: 9.890481
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2039957
• LogD (pH = 7.4): 3.2027116
• Log P: 3.2040122
• Molar Refractivity: 43.9237 cm^3
• Polarizability: 16.786522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/15mm

Safety Information

• Storage Warning: Harmful/Toxic/Stench