2-chloro-4-methoxybenzene-1-thiol

• ChemBase ID: 276315
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1(cc(ccc1S)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)S
• InChI: InChI=1S/C7H7ClOS/c1-9-5-2-3-7(10)6(8)4-5/h2-4,10H,1H3
• InChIKey: MHEVJFMRUJDOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxybenzene-1-thiol
• IUPAC Traditional name: 2-chloro-4-methoxybenzenethiol
• Synonyms: 2-chloro-4-methoxybenzene-1-thiol

Database IDs

• MDL Number: MFCD12139148
• PubChem SID: 164332225
• PubChem CID: 17802324

CALCULATED PROPERTIES

• Acid pKa: 5.3289056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1413653
• LogD (pH = 7.4): 1.1715965
• Log P: 2.5128264
• Molar Refractivity: 45.3358 cm^3
• Polarizability: 17.771181 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%