2-[(4-chlorophenyl)sulfanyl]aniline

• ChemBase ID: 34660
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: S(c1c(N)cccc1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccccc1N
• InChI: InChI=1S/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2
• InChIKey: JZLUOCTZACJYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]aniline
• Synonyms: 2-[(4-Chlorophenyl)thio]aniline; 2-Aminophenyl 4-chlorophenyl sulfide; 2-(4-Chlorophenylthio)aniline solution; 2-[(4-chlorophenyl)sulfanyl]aniline; 2-氨基苯基 4-氯苯基硫醚; 2-氨基-4'-氯二苯硫醚 溶液

Database IDs

• CAS Number: 37750-29-1
• MDL Number: MFCD00467319
• Beilstein Number: 2806131
• PubChem SID: 160997967; 24846071
• PubChem CID: 361297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.935519
• LogD (pH = 7.4): 3.937094
• Log P: 3.937114
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 25.962221 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 43 °F; 6 °C
• Refractive Index: n20/D 1.574
• Hydrophobicity(logP): 4.022

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-36/37/38
• Safety Statements: 16-25-26-29-33-36
• TSCA Listed: false
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: null%
• Concentration: ~50% in toluene
• Grade: technical
• Empirical Formula (Hill Notation): C12H10ClNS