(3-chloroprop-1-yn-1-yl)benzene

• ChemBase ID: 140430
• Molecular Formular: C9H7Cl
• Molecular Mass: 150.60488
• Monoisotopic Mass: 150.0236279
• SMILES: c1ccc(cc1)C#CCCl
• Canonical SMILES: ClCC#Cc1ccccc1
• InChI: InChI=1S/C9H7Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
• InChIKey: RMPSZEZJKSUNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloroprop-1-yn-1-yl)benzene
• IUPAC Traditional name: (3-chloroprop-1-yn-1-yl)benzene
• Synonyms: 1-Chloro-3-phenyl-2-propyne; 3-Phenylpropargyl chloride; 3-Chloro-1-phenyl-1-propyne; 1-氯-3-苯基-2-丙炔; 3-苯基炔丙基氯; 1-苯基-3-氯-1-丙炔

Database IDs

• CAS Number: 3355-31-5
• MDL Number: MFCD06411085
• PubChem SID: 162234674
• PubChem CID: 287343

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0343318
• LogD (pH = 7.4): 3.0343318
• Log P: 3.0343318
• Molar Refractivity: 41.5568 cm^3
• Polarizability: 16.564379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 1.095 g/mL at 25 °C
• Refractive Index: n20/D 1.585

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7Cl

DETAILS

Sigma Aldrich - 664960

Packaging
5, 25 g in glass bottle