2-isothiocyanatopropane

• ChemBase ID: 87059
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: S=C=NC(C)C
• Canonical SMILES: CC(N=C=S)C
• InChI: InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
• InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatopropane
• IUPAC Traditional name: 2-isothiocyanatopropane
• Synonyms: Isopropyl isothiocyanate; 2-isothiocyanatopropane; Isopropyl mustard oil; Isopropyl isothiocyanate; 异丙基芥子油; 异硫氰酸异丙酯

Database IDs

• CAS Number: 2253-73-8
• EC Number: 218-851-3
• MDL Number: MFCD00037830
• Beilstein Number: 1739163
• PubChem SID: 162074175; 24871201
• PubChem CID: 75263
• FEMA ID: 4425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8430331
• LogD (pH = 7.4): 1.8430331
• Log P: 1.8430331
• Molar Refractivity: 30.4965 cm^3
• Polarizability: 11.987859 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-138°C; 137-138°C; 29-30 °C/10 mmHg(lit.)
• Flash Point: 104 °F; 40 °C; 40°C; 40°C(104°F)
• Density: 0.948; 0.948 g/mL at 25 °C(lit.)
• Refractive Index: 1.493; 1.4930; n20/D 1.493(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Flammable/Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 1993; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-34; 10-36/37/38
• Safety Statements: 16-26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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%; 97%
• Linear Formula: (CH3)2CHNCS
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05202977

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W442500

Packaging
1 kg in poly bottle
1 sample in glass bottle

Sigma Aldrich - 476013

Packaging
5, 25 mL in glass bottle