prop-2-ene-1-thiol

• ChemBase ID: 158316
• Molecular Formular: C3H6S
• Molecular Mass: 74.14474
• Monoisotopic Mass: 74.01902119
• SMILES: C=CCS
• Canonical SMILES: SCC=C
• InChI: InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
• InChIKey: ULIKDJVNUXNQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-ene-1-thiol
• IUPAC Traditional name: allyl mercaptan
• Synonyms: Allyl mercaptan; 2-Propene-1-thiol; 2-Propene-1-thiol; Allyl mercaptan; 烯丙硫醇; 2-丙烯-1-硫醇; 烯丙基硫醇

Database IDs

• CAS Number: 870-23-5
• EC Number: 212-792-7
• MDL Number: MFCD00004894
• Beilstein Number: 1697523
• PubChem SID: 24845899; 162252452
• PubChem CID: 13367

CALCULATED PROPERTIES

• Acid pKa: 10.003413
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4640296
• LogD (pH = 7.4): 1.463039
• Log P: 1.4640422
• Molar Refractivity: 23.4526 cm^3
• Polarizability: 9.089324 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68 °C(lit.); 67-68°C
• Flash Point: -15 °C; 18°C(64°F); 5 °F
• Density: 0.898; 0.898 g/mL at 25 °C(lit.)
• Refractive Index: 1.4765; n20/D 1.4765(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: 1228; UN1228
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20-36/37
• Safety Statements: 16-33; 9-16-23-26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H331-H319-H335
• GHS Precautionary statements: P210; P210-P260-P280F-P305+P351+P338-P403+P233
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1228 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~60% (GC); tech. 70%
• Grade: technical
• Linear Formula: CH2=CHCH2SH