2-amino-4-chlorobenzene-1-thiol

• ChemBase ID: 74279
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: Sc1c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)S
• InChI: InChI=1S/C6H6ClNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
• InChIKey: NGIRMPARLVGMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorobenzene-1-thiol
• IUPAC Traditional name: 2-amino-4-chlorobenzenethiol
• Synonyms: 2-Amino-4-chlorothiophenol; 2-Amino-4-chlorobenzenethiol; 5-Chloro-2-mercaptoaniline; 2-Amino-4-chlorobenzenethiol; 2-Amino-4-chlorophenyl mercaptan; 2-Amino-4-chlorothiophenol 96%; 2-Amino-4-chlorobenzenethiol; 2-氨基-4-氯硫代苯酚; 2-氨基-4-氯苯硫醇

Database IDs

• CAS Number: 1004-00-8
• MDL Number: MFCD00792528
• PubChem SID: 24878564; 162039198
• PubChem CID: 12000

CALCULATED PROPERTIES

• Acid pKa: 5.698329
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.70085
• LogD (pH = 7.4): 0.61579907
• Log P: 1.8415717
• Molar Refractivity: 43.573 cm^3
• Polarizability: 16.373615 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-59°C; 56 - 61°C; 56-61 °C(lit.); 56-61°C
• Hydrophobicity(logP): 2.343

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 96%
• Linear Formula: H2NC6H3(Cl)SH

DETAILS

Sigma Aldrich - 541850

Packaging
5, 25 g in glass bottle