1,2-dichloro-4-ethynylbenzene

• ChemBase ID: 89570
• Molecular Formular: C8H4Cl2
• Molecular Mass: 171.02336
• Monoisotopic Mass: 169.96900549
• SMILES: Clc1c(ccc(c1)C#C)Cl
• Canonical SMILES: C#Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H4Cl2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
• InChIKey: MJHFEHXRVNTQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-ethynylbenzene
• IUPAC Traditional name: 1,2-dichloro-4-ethynylbenzene
• Synonyms: 1,2-Dichloro-4-ethynylbenzene; 3,4-Dichlorophenylacetylene 98%; 3,4-Dichloro-1-ethynylbenzene; 3,4-Dichlorophenylacetylene; 1,2-二氯-4-乙炔苯; 3,4-二氯-1-乙炔苯; 3,4-二氯苯乙炔

Database IDs

• CAS Number: 556112-20-0
• MDL Number: MFCD07783046
• PubChem SID: 162076445
• PubChem CID: 44119622

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3321705
• LogD (pH = 7.4): 3.3321705
• Log P: 3.3321705
• Molar Refractivity: 40.8399 cm^3
• Polarizability: 16.673931 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C; 40-44°C
• Flash Point: 204.8 °F; 96 °C; 96.1°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4Cl2

DETAILS

Sigma Aldrich - 672890

Packaging
1 g in glass bottle