3-isothiocyanato-2-methylprop-1-ene

• ChemBase ID: 151682
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: CC(=C)CN=C=S
• Canonical SMILES: CC(=C)CN=C=S
• InChI: InChI=1S/C5H7NS/c1-5(2)3-6-4-7/h1,3H2,2H3
• InChIKey: SFCQVEDGNZVACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-2-methylprop-1-ene
• IUPAC Traditional name: 3-isothiocyanato-2-methylprop-1-ene
• Synonyms: Methallyl isothiocyanate; 甲代烯丙基异硫氰酸酯

Database IDs

• CAS Number: 41834-90-6
• MDL Number: MFCD00239507
• PubChem SID: 24880608; 162245832
• PubChem CID: 297326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0442612
• LogD (pH = 7.4): 2.0442612
• Log P: 2.0442612
• Molar Refractivity: 34.7738 cm^3
• Polarizability: 13.6012335 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69 °C/20 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.993 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: 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
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: technical
• Linear Formula: CH2=C(CH3)CH2NCS

DETAILS

Sigma Aldrich - 571105

Caution
Refrigerate
Packaging
5 g in glass bottle