2-propylthiophene

• ChemBase ID: 112065
• Molecular Formular: C7H10S
• Molecular Mass: 126.2193
• Monoisotopic Mass: 126.05032132
• SMILES: CCCc1cccs1
• Canonical SMILES: CCCc1cccs1
• InChI: InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
• InChIKey: BTXIJTYYMLCUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylthiophene
• IUPAC Traditional name: thiophene, 2-propyl-
• Synonyms: 2-Propylthiophene; 2-n-PROPYL THIOPHENE; 2-Propylthiophene; 2-n-Propylthiophene; 2-丙基噻吩; 2-正丙基噻吩

Database IDs

• CAS Number: 1551-27-5
• EC Number: 216-288-8
• MDL Number: MFCD00014533
• Beilstein Number: 105753
• PubChem SID: 24898641; 162096769
• PubChem CID: 73771

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2886858
• LogD (pH = 7.4): 3.2886858
• Log P: 3.2886858
• Molar Refractivity: 37.3451 cm^3
• Polarizability: 14.420101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159°C
• Boiling Point: 157.5-159.5 °C(lit.); 158-160°C
• Flash Point: 111.2 °F; 32°C(90°F); 44 °C
• Density: 0.984; 1.506 g/mL at 25 °C(lit.)
• Refractive Index: 1.5050; n20/D 1.506(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 36/37/38
• Safety Statements: 23; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P261; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H10S

DETAILS

MP Biomedicals - 05222380

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P54345

Packaging
1 g in glass bottle