cyclohexanethiol

• ChemBase ID: 89700
• Molecular Formular: C6H12S
• Molecular Mass: 116.22448
• Monoisotopic Mass: 116.06597138
• SMILES: SC1CCCCC1
• Canonical SMILES: SC1CCCCC1
• InChI: InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
• InChIKey: CMKBCTPCXZNQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanethiol
• IUPAC Traditional name: cyclohexanethiol
• Synonyms: Cyclohexyl mercaptan; Cyclohexanethiol; Hexahydrothiophenol; Cyclohexanethiol 97%; 环己基硫醇; 环己硫醇

Database IDs

• CAS Number: 1569-69-3
• EC Number: 216-378-7
• MDL Number: MFCD00001455
• Beilstein Number: 1236342
• PubChem SID: 24891963; 162076563
• PubChem CID: 15290

CALCULATED PROPERTIES

• Acid pKa: 10.066618
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.428274
• LogD (pH = 7.4): 2.4274175
• Log P: 2.428285
• Molar Refractivity: 35.3533 cm^3
• Polarizability: 14.121942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C; -30°C
• Boiling Point: 158-160 °C(lit.); 158-160°C; 158-160°C
• Flash Point: 105.8 °F; 41 °C; 43°C; 43°C(109°F)
• Density: 0.95; 0.95 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.492; 1.4930; n20/D 1.493(lit.)
• Vapor Pressure: 10.3 mmHg ( 37.7 °C)
• Vapor Density: 4 (vs air)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Stench/Air Sensitive
• RTECS: GV7525000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3054; UN3054
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/22; 10-20/22-36/37/38-51/53
• Safety Statements: 36/37/39; 9-23-26-36/37-57
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H332; H226-H302-H332-H315-H319-H335-H411-H401
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3054 3/PG 3

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H11SH

DETAILS

Sigma Aldrich - C105600

Packaging
25, 100 g in glass bottle