4-(propan-2-yl)benzene-1-thiol

• ChemBase ID: 74275
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: Sc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S)C
• InChI: InChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
• InChIKey: APDUDRFJNCIWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzene-1-thiol
• IUPAC Traditional name: 4-(propan-2-yl)benzenethiol; 4-isopropylbenzenethiol
• Synonyms: (4-Isopropyl)thiophenol; 4-Isopropyl thiophenol; 4-Isopropylbenzenethiol; 4-(Prop-2-yl)benzenethiol; 4-(Prop-2-yl)thiophenol; p-Cumyl mercaptan; 4-Isopropylphenyl mercaptan; 4-Isopropylthiophenol; 4-Isopropylbenzenethiol; 4-isopropylbenzenethiol; (4-异丙基)苯硫酚; 4-异丙基苯硫酚

Database IDs

• CAS Number: 4946-14-9
• EC Number: 000-000-0
• MDL Number: MFCD00041505
• Beilstein Number: 1906198
• PubChem SID: 24878500; 162039194
• PubChem CID: 521251

CALCULATED PROPERTIES

• Acid pKa: 6.828505
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2923057
• LogD (pH = 7.4): 2.6935675
• Log P: 3.3114622
• Molar Refractivity: 48.2586 cm^3
• Polarizability: 18.862503 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/14 mmHg(lit.); 99-100°C/14mm; 99-100°C/14mm
• Flash Point: 106°C; 106°C(222°F)
• Density: 0.979; 0.979 g/mL at 25 °C(lit.)
• Refractive Index: 1.5500; 1.5520; n20/D 1.552(lit.)
• Hydrophobicity(logP): 3.962

Safety Information

• Storage Warning: Air Sensitive; Toxic/Corrosive/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2922; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36; 9-20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-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 2922 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: (CH3)2CHC6H4SH

DETAILS

Sigma Aldrich - 540854

Packaging
1, 5 g in glass bottle