4-nitrobenzene-1-thiol

• ChemBase ID: 11791
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1c(ccc(c1)S)[N+](=O)[O-]
• Canonical SMILES: Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
• InChIKey: AXBVSRMHOPMXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-thiol
• IUPAC Traditional name: 4-nitrobenzenethiol
• Synonyms: 4-Nitrothiophenol; 4-Nitrothiophenol; 4-Nitrobenzenethiol; 4-Mercaptonitrobenzene; 4-Nitrothiophenol 98%; 对硝基苯硫酚; 4-硝基苯硫醇

Database IDs

• CAS Number: 1849-36-1
• EC Number: 217-436-4
• MDL Number: MFCD00007343
• Beilstein Number: 606924
• PubChem SID: 24897587; 160975098
• PubChem CID: 15809

CALCULATED PROPERTIES

• Acid pKa: 5.155741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5345714
• LogD (pH = 7.4): 0.63920003
• Log P: 2.0064373
• Molar Refractivity: 41.3925 cm^3
• Polarizability: 15.248297 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-77 °C; 72-77 °C(lit.); 72-77°C; 74-77°C; 74-78°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon
• RTECS: DC1850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (RT); 80%; 98%; tech. 80%
• Grade: technical; technical grade
• Linear Formula: O2NC6H4SH

DETAILS

Sigma Aldrich - N27209

Packaging
5, 25 g in glass bottle