3-aminobenzene-1-thiol

• ChemBase ID: 74487
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: Sc1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)S
• InChI: InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
• InChIKey: KFFUEVDMVNIOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-thiol
• IUPAC Traditional name: 3-aminobenzenethiol
• Synonyms: 3-Mercaptoaniline; 3-Aminothiophenol 97%; 3-Aminobenzenethiol; 3-Aminothiophenol; 3-aminobenzenethiol; 3-氨基苯硫醇; 3-氨基苯硫酚

Database IDs

• CAS Number: 22948-02-3
• EC Number: 245-344-4
• MDL Number: MFCD00007791
• PubChem SID: 162039406; 24848588
• PubChem CID: 31577

CALCULATED PROPERTIES

• Acid pKa: 6.7211037
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2380037
• LogD (pH = 7.4): 0.58245397
• Log P: 1.237527
• Molar Refractivity: 38.7682 cm^3
• Polarizability: 14.520651 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/8mm; 123-125°C/8mm
• Flash Point: >100°C(212°F); 174.2 °F; 79 °C; 79°C
• Density: 1.179; 1.179 g/mL at 25 °C(lit.)
• Refractive Index: 1.6560; 1.6585; n20/D 1.656(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Stench/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3267; UN3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 22-34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 96%; 98%
• Linear Formula: H2NC6H4SH

DETAILS

Sigma Aldrich - 143480

Packaging
5, 25 g in glass bottle