3-ethynylpyridine

• ChemBase ID: 145001
• Molecular Formular: C7H5N
• Molecular Mass: 103.1213
• Monoisotopic Mass: 103.04219917
• SMILES: C#Cc1cccnc1
• Canonical SMILES: C#Cc1cccnc1
• InChI: InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H
• InChIKey: CLRPXACRDTXENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpyridine
• IUPAC Traditional name: 3-ethynylpyridine
• Synonyms: 3-Ethynylpyridine; 3-Ethynylpyridine; 3-乙炔基吡啶

Database IDs

• CAS Number: 2510-23-8
• MDL Number: MFCD02177459
• PubChem SID: 24874135; 162239211
• PubChem CID: 186003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8866333
• LogD (pH = 7.4): 0.90615267
• Log P: 0.90640867
• Molar Refractivity: 29.0734 cm^3
• Polarizability: 12.019204 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40 °C(lit.); 39-40°C
• Boiling Point: 83-84 °C/30 mmHg(lit.); 83-84°C/30mm
• Flash Point: 132.8 °F; 56 °C; 57°C(135°F)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5N

DETAILS

Sigma Aldrich - 520446

Packaging
1, 5 g in glass bottle