propane-1-thiol

• ChemBase ID: 145826
• Molecular Formular: C3H8S
• Molecular Mass: 76.16062
• Monoisotopic Mass: 76.03467126
• SMILES: CCCS
• Canonical SMILES: CCCS
• InChI: InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
• InChIKey: SUVIGLJNEAMWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1-thiol
• IUPAC Traditional name: propanethiol
• Synonyms: NPM™; n-Propylmercaptan; Mercaptan C3; 1-Propanethiol; 1-PP; 1-Propanethiol; Propyl mercaptan; Propyl mercaptan; 丙硫醇; 正丙基硫醇; 1-丙硫醇; 1-丙硫醇; 丙基硫醇

Database IDs

• CAS Number: 107-03-9
• EC Number: 203-455-5
• MDL Number: MFCD00004900
• Beilstein Number: 1696860
• PubChem SID: 24874510; 24901758; 162240028; 24898589; 24887967
• PubChem CID: 7848
• FEMA ID: 3521
• Council of Europe Number: 11816
• Flavis Number: 12.071

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6114892
• Log P: 1.6121227
• Molar Refractivity: 23.5625 cm^3
• Polarizability: 9.321218 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.203268
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6121147

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged under argon
• Melting Point: -113 °C(lit.); -113°C
• Boiling Point: 67-68 °C(lit.); 67-68°C
• Flash Point: -20 °C; -20°C(4°F); -4 °F
• Density: 0.841 g/mL at 25 °C(lit.); 0.8410
• Refractive Index: 1.4380; n20/D 1.437(lit.); n20/D 1.438
• Vapor Pressure: 122 mmHg ( 20 °C)
• Vapor Density: 2.54 (vs air)
• Organoleptic: vegetable; sulfurous; alliaceous (onion, garlic)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: TZ7300000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2402; UN2402
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-37/38-41; 11-22-37/38-41-50
• Safety Statements: 16-26-39; 9-16-23-26-36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H318-H335; H225-H318-H315-H400-H302-H335
• GHS Precautionary statements: P210-P261-P280-P273-P305+P351+P338-P403; P210-P261-P280-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 2402 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5% (GC); 98%; 99%
• Grade: Halal; Kosher; NI; puriss.
• Linear Formula: CH3CH2CH2SH

DETAILS

Sigma Aldrich - W352101

Packaging
1 sample in glass bottle
1, 2 kg in glass bottle

Sigma Aldrich - P50757

Packaging
100, 500 mL in glass bottle
2 L in glass bottle

Sigma Aldrich - 525820

Legal Information
Product of Elf Atochem