1-chloro-4-ethynylbenzene

• ChemBase ID: 61609
• Molecular Formular: C8H5Cl
• Molecular Mass: 136.5783
• Monoisotopic Mass: 136.00797784
• SMILES: c1c(ccc(c1)Cl)C#C
• Canonical SMILES: C#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H5Cl/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
• InChIKey: LFZJRTMTKGYJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-ethynylbenzene
• IUPAC Traditional name: 1-chloro-4-ethynylbenzene
• Synonyms: 1-Chloro-4-ethynylbenzene; 4-Chlorophenylacetylene 98%; 1-Chloro-4-ethynyl-benzene; (4-Chlorophenyl)ethyne; p-Ethynylchlorobenzene; 4-Chlorophenylacetylene; 1-Chloro-4-ethynylbenzene; (4-Chlorophenyl)acetylene; 1-Chloro-4-ethynylbenzene; 1-Chloro-4-ethynyl-benzene; 4-Chlorophenylacetylene; (4-氯苯基)乙炔; 1-氯-4-乙炔基苯; 4-氯苯乙炔

Database IDs

• CAS Number: 873-73-4
• MDL Number: MFCD00191917
• PubChem SID: 24852401; 162027350
• PubChem CID: 70118

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7281258
• LogD (pH = 7.4): 2.7281258
• Log P: 2.7281258
• Molar Refractivity: 36.0351 cm^3
• Polarizability: 14.76037 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Ethanol; Ethyl Acetate; Hexane; Methanol; T
• Apperance: Low-Melting White Solid
• Melting Point: 43-44°C; 43-44°C; 43-47°C; 43-47°C; 45-47 °C(lit.)
• Boiling Point: 179°C; 179°C
• Flash Point: 10 °C; 10°C; 50 °F; 57°C(135°F)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: FLAMMABLE; Highly Flammable/Irritant/Light Sensitive/Keep Cold/Store under Argon
• 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; 36/37/38
• Safety Statements: 16-26-36; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335; H228-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: ClC6H4C≡CH

DETAILS

Sigma Aldrich - 206474

Packaging
1 g in glass bottle