1-isothiocyanatopropane

• ChemBase ID: 87060
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: S=C=NCCC
• Canonical SMILES: CCCN=C=S
• InChI: InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
• InChIKey: KKASGUHLXWAKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatopropane
• IUPAC Traditional name: propane, 1-isothiocyanato-
• Synonyms: n-PROPYL ISOTHIOCYANATE; propyl isothiocyanate; Propyl isothiocyanate; 1-Propyl isothiocyanate; 异硫氰酸丙酯; 异硫氰酸正丙酯

Database IDs

• CAS Number: 628-30-8
• EC Number: 211-035-8
• MDL Number: MFCD00004823
• Beilstein Number: 1740199
• PubChem SID: 162074176; 24855341
• PubChem CID: 69403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9489805
• LogD (pH = 7.4): 1.9489805
• Log P: 1.9489805
• Molar Refractivity: 30.6017 cm^3
• Polarizability: 11.987763 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C; 153 °C(lit.)
• Flash Point: -15 °C; 46°C(114°F); 5 °F
• Density: 0.977; 0.978 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.504(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-20/21/22-34; 11-20/21/22-34-36/37
• Safety Statements: 16-26-27-33-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H314-H332-H335; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-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 2924 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CH2CH2NCS

DETAILS

MP Biomedicals - 05202982

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253944

Packaging
5 g in glass bottle