2-(ethylsulfanyl)ethan-1-amine

• ChemBase ID: 10002
• Molecular Formular: C4H11NS
• Molecular Mass: 105.20184
• Monoisotopic Mass: 105.06122036
• SMILES: S(CC)CCN
• Canonical SMILES: NCCSCC
• InChI: InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3
• InChIKey: HJCTVUWPHAZTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-(ethylsulfanyl)ethanamine
• Synonyms: 2-(Ethylthio)ethylamine; [2-(ethylthio)ethyl]amine; 2-(Ethylsulphanyl)ethylamine; 2-Aminoethyl ethyl sulphide; 2-(Ethylthio)ethylamine 96%; 2-(Ethylthio)ethylamine; 2-(乙基硫代)乙胺; 2-(乙硫基)乙胺

Database IDs

• CAS Number: 36489-03-9
• EC Number: 000-000-0
• MDL Number: MFCD00014826
• Beilstein Number: 1731375
• PubChem SID: 160973309; 24882945
• PubChem CID: 148011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5855443
• LogD (pH = 7.4): -1.8212451
• Log P: 0.41994026
• Molar Refractivity: 31.8425 cm^3
• Polarizability: 12.694568 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160 °C/760 mmHg(lit.); 159-160°C; 159-160°C
• Flash Point: 134.6 °F; 52°C(125°F); 57 °C; 57°C
• Density: 0.946 g/mL at 25 °C; 0.976
• Refractive Index: 1.4890; 1.4910; n20/D 1.4900
• Partition Coefficient: 0.441

Safety Information

• Storage Warning: Air Sensitive; Flammable/Corrosive/Stench; IRRITANT, STENCH
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 37/38-41
• Safety Statements: 20-23-26-36/37/39-45; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CH3CH2SCH2CH2NH2

DETAILS

Sigma Aldrich - 638501

Packaging
1, 5 g in glass bottle