3-chloro-4-(phenylsulfanyl)aniline

• ChemBase ID: 267279
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: c1(c(cc(N)cc1)Cl)Sc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Sc1ccccc1
• InChI: InChI=1S/C12H10ClNS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2
• InChIKey: CKRNYBQUMRCICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(phenylsulfanyl)aniline
• IUPAC Traditional name: 3-chloro-4-(phenylsulfanyl)aniline
• Synonyms: 3-chloro-4-(phenylsulfanyl)aniline

Database IDs

• MDL Number: MFCD11132281
• PubChem SID: 164323189
• PubChem CID: 23438083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9344206
• LogD (pH = 7.4): 3.93708
• Log P: 3.937114
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 25.976345 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 4.263

Product Information

• Purity: 95%