isothiocyanatocyclohexane

• ChemBase ID: 51951
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: C1(CCCCC1)N=C=S
• Canonical SMILES: S=C=NC1CCCCC1
• InChI: InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: MZSJGCPBOVTKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclohexane
• IUPAC Traditional name: cyclohexane, isothiocyanato-
• Synonyms: Cyclohexyl isothiocyanate; Isothiocyanatocyclohexane; Cyclohexyl isothiocyanate; 环己基异硫氰酸脂; 环己基异硫氰酸酯

Database IDs

• CAS Number: 1122-82-3
• EC Number: 214-361-9
• MDL Number: MFCD00003841
• Beilstein Number: 774525
• PubChem SID: 162056714; 24891961
• PubChem CID: 14289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8689206
• LogD (pH = 7.4): 2.8689206
• Log P: 2.8689206
• Molar Refractivity: 42.3433 cm^3
• Polarizability: 16.78744 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219 °C(lit.); 219°C; 219°C
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 0.996; 0.996 g/mL at 25 °C(lit.); 1.00; 1.033
• Refractive Index: 1.5380; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT-HARMFUL; Moisture Sensitive
• RTECS: NX8480000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-42; R:36/37/38
• Safety Statements: 23-26-39-45; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334; H331-H302-H312-H314-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P308+P313
• 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

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H11NCS

DETAILS

MP Biomedicals - 05211164

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C105406

Packaging
25 g in glass bottle