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

• ChemBase ID: 146844
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: CC(C)c1ccccc1S
• Canonical SMILES: CC(c1ccccc1S)C
• InChI: InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
• InChIKey: QEDRUXIMTJVXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)benzene-1-thiol
• IUPAC Traditional name: 2-isopropylbenzenethiol
• Synonyms: 2-Isopropylbenzenethiol; 2-Isopropylthiophenol; 邻异丙基苯硫酚; 2-异丙基苯硫酚

Database IDs

• CAS Number: 6262-87-9
• MDL Number: MFCD00004837
• PubChem SID: 162241036; 24896005
• PubChem CID: 96003

CALCULATED PROPERTIES

• Acid pKa: 6.828704
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2923143
• LogD (pH = 7.4): 2.6936996
• Log P: 3.3114622
• Molar Refractivity: 48.2586 cm^3
• Polarizability: 18.863947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5579(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3265 8/PG 2

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: (CH3)2CHC6H4SH

DETAILS

Sigma Aldrich - I27503

Packaging
1, 10 g in glass bottle