4-ethynylpyridine hydrochloride

• ChemBase ID: 148264
• Molecular Formular: C7H6ClN
• Molecular Mass: 139.58224
• Monoisotopic Mass: 139.01887688
• SMILES: C#Cc1ccncc1.Cl
• Canonical SMILES: C#Cc1ccncc1.Cl
• InChI: InChI=1S/C7H5N.ClH/c1-2-7-3-5-8-6-4-7;/h1,3-6H;1H
• InChIKey: KFBZWZGIZHLUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylpyridine hydrochloride
• IUPAC Traditional name: 4-ethynylpyridine hydrochloride
• Synonyms: 4-Ethynylpyridine hydrochloride; 4-Ethynylpyridine hydrochloride; 4-乙炔基吡啶盐酸盐

Database IDs

• CAS Number: 352530-29-1
• MDL Number: MFCD03093912
• PubChem SID: 162242440; 24877786
• PubChem CID: 16216931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8473656
• LogD (pH = 7.4): 0.9055998
• Log P: 0.90640867
• Molar Refractivity: 29.0734 cm^3
• Polarizability: 12.016745 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 150 °C (dec.)(lit.); ca 150°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5N · HCl

DETAILS

Sigma Aldrich - 530921

Packaging
1, 10 g in glass bottle