2-aminobenzene-1-thiol

• ChemBase ID: 78526
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: Sc1c(cccc1)N
• Canonical SMILES: Nc1ccccc1S
• InChI: InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
• InChIKey: VRVRGVPWCUEOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1-thiol
• IUPAC Traditional name: O-aminothiophenol
• Synonyms: 2-Aminothiophenol; 2-Aminobenzenethiol; 2-Aminophenyl mercaptan; 2-Mercaptoaniline; o-AMINOPHENYL MERCAPTAN; o-Aminobenzenethiol; 1-Amino-2-mercaptobenzene; 2-Amino-1-mercaptobenzene; 2-Aminothiophenol; 2-Thioaniline; NSC 106635; o-Aminophenyl Mercaptan; o-Aminothiophenol; o-Mercaptoaniline; α-Aminothiophenol; 2-Aminothiophenol 90%; 2-Aminothiophenol 98%; 2-aminothiophenol; 2-氨基苯硫酚; 2-巯基苯胺; 2-氨基苯硫醇; 邻氨基苯硫醇; 2-氨基硫代苯酚

Database IDs

• CAS Number: 137-07-5
• EC Number: 205-277-3
• MDL Number: MFCD00007702
• Beilstein Number: 606076
• PubChem SID: 162043291; 24856575; 24847524
• PubChem CID: 8713

CALCULATED PROPERTIES

• Acid pKa: 6.7904644
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.293811
• LogD (pH = 7.4): 0.6980359
• Log P: 1.237527
• Molar Refractivity: 38.7682 cm^3
• Polarizability: 14.521783 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Clear Yellow Oil
• Melting Point: 16-20 °C(lit.); 18-23°C; 19-21°C
• Boiling Point: 234°C; 70-72 °C/0.2 mmHg(lit.); 70-72°C/0.2mm
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.17; 1.17 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.642; 1.6420; n20/D 1.642; n20/D 1.642(lit.); n20/D 1.644

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air Sensitive; Corrosive/Stench
• RTECS: DC0600000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 1760; UN3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-33-34-43-50; 22-34-50/53; R:34
• Safety Statements: 20-23-26-36/37/39-45-57; 26-36/37/39-45-60-61; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H314-H318-H373-H400-H227; H302-H314-H410
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: ~85% (RT); ≥95.0% (GC); 90%; 98%; 99%
• Grade: purum; technical; technical grade
• Linear Formula: H2NC6H4SH

DETAILS

MP Biomedicals - 05209346

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 123137

Packaging
100 g in glass bottle

Sigma Aldrich - 274240

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - A630425

A multifunctional compound which shows antioxidant activity in a skin cell model of UVA-induced stress.

REFERENCES

• Sies, H., et al.: Eur. J. Biochem., 215, 213 (1993)
• Meotti, F., et al.: Environ. Res., 94, 276 (1993)
• Reacts with carboxylic acid chlorides in N-methylpyrrolidinone to give 2-substituted benzothiazoles: Synth. Commun., 20, 3379 (1990), and with substituted benzonitriles in the presence of sodium hydride to give 2-arylbenzothiazoles: Heterocycles, 38, 1001 (1994).