(isothiocyanatomethyl)cyclohexane

• ChemBase ID: 52357
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: C1(CCCCC1)CN=C=S
• Canonical SMILES: S=C=NCC1CCCCC1
• InChI: InChI=1S/C8H13NS/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
• InChIKey: RYBJNWIQNLZNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isothiocyanatomethyl)cyclohexane
• IUPAC Traditional name: (isothiocyanatomethyl)cyclohexane
• Synonyms: Cyclohexanemethyl isothiocyanate; (isothiocyanatomethyl)cyclohexane; Cyclohexanemethyl isothiocyanate; (Cyclohexylmethyl) isothiocyanate; Cyclohexylmethyl isothiocyanate; 环己基甲基异硫氰酸酯; (环己甲基)异硫氰酸酯; 异硫氰酸甲基环己酯

Database IDs

• CAS Number: 52395-66-1
• EC Number: 000-000-0
• MDL Number: MFCD00040881
• Beilstein Number: 2079123
• PubChem SID: 24881319; 162057120
• PubChem CID: 142928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1839333
• LogD (pH = 7.4): 3.1839333
• Log P: 3.1839333
• Molar Refractivity: 47.0741 cm^3
• Polarizability: 18.63358 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222-223 °C(lit.); 222-223°C; 222-223°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.999 g/mL at 25 °C(lit.); 1.02; 1.020
• Refractive Index: 1.5360; n20/D 1.5340(lit.)
• Hydrophobicity(logP): 3.816

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: C6H11CH2NCS

DETAILS

Sigma Aldrich - 591262

Packaging
1, 5 g in glass bottle