4-aminobenzene-1-thiol

• ChemBase ID: 74272
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: Sc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)S
• InChI: InChI=1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
• InChIKey: WCDSVWRUXWCYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1-thiol
• IUPAC Traditional name: 4-aminobenzenethiol
• Synonyms: 4-Aminophenyl mercaptan; 4-Aminothiophenol; 4-Aminobenzenethiol; 4-Sulphanylaniline; 4-Mercaptoaniline; 4-Aminothiophenol; p-AMINOBENZENETHIOL; 4-aminobenzene-1-thiol; 4-氨基硫酚; 4-胺苯并噻吩; 对氨基苯硫酚; 4-氨基苯硫酚; 4-氨基硫代苯酚

Database IDs

• CAS Number: 1193-02-8
• EC Number: 214-763-4
• MDL Number: MFCD00007880
• Beilstein Number: 906904
• PubChem SID: 162039191; 24866468
• PubChem CID: 14510

CALCULATED PROPERTIES

• Acid pKa: 6.863494
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3100611
• LogD (pH = 7.4): 0.79521
• Log P: 1.237527
• Molar Refractivity: 38.7682 cm^3
• Polarizability: 14.517101 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C(lit.); 37-42°C; 39-42°C; 41 - 42°C
• Boiling Point: 140-145 °C/16 mmHg(lit.); 140-145°C/16mm; 156-157°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.308

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Stench/Air Sensitive/Keep Cold/Store under Argon
• RTECS: DC0602500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3263; UN3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 90-95% (RT); 95%; 97%
• Grade: technical
• Linear Formula: H2NC6H4SH

DETAILS

MP Biomedicals - 05213458

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 422967

Packaging
5, 25 g in glass bottle