3-chloropropane-1-thiol

• ChemBase ID: 150348
• Molecular Formular: C3H7ClS
• Molecular Mass: 110.60568
• Monoisotopic Mass: 109.9956989
• SMILES: C(CS)CCl
• Canonical SMILES: SCCCCl
• InChI: InChI=1S/C3H7ClS/c4-2-1-3-5/h5H,1-3H2
• InChIKey: TZCFWOHAWRIQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropane-1-thiol
• IUPAC Traditional name: 3-chloropropane-1-thiol
• Synonyms: 3-Chloro-1-propanethiol; 3-氯-1-丙硫醇

Database IDs

• CAS Number: 17481-19-5
• EC Number: 241-496-0
• MDL Number: MFCD00004902
• PubChem SID: 24892906; 162244509
• PubChem CID: 87134

CALCULATED PROPERTIES

• Acid pKa: 10.190293
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4572337
• LogD (pH = 7.4): 1.4565892
• Log P: 1.4572419
• Molar Refractivity: 28.4986 cm^3
• Polarizability: 11.140385 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145.5 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.136 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4921(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3336 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: Cl(CH2)3SH

DETAILS

Sigma Aldrich - C68601

Packaging
5 g in glass bottle