(2-chloroethyl)benzene

• ChemBase ID: 122522
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: ClCCc1ccccc1
• Canonical SMILES: ClCCc1ccccc1
• InChI: InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: MNNZINNZIQVULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)benzene
• IUPAC Traditional name: β-phenyl ethyl chloride
• Synonyms: 2-Phenylethyl chloride; (2-Chloroethyl)benzene; (2-chloroethyl)benzene; Phenethyl chloride; 2-(Chloroethyl)benzene; 2-苯乙基氯; 2-(氯乙基)苯; 2-氯乙基苯

Database IDs

• CAS Number: 622-24-2
• EC Number: 210-725-6
• MDL Number: MFCD00000977
• Beilstein Number: 385969
• PubChem SID: 162216875; 24892573
• PubChem CID: 231496

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8491492
• LogD (pH = 7.4): 2.8491492
• Log P: 2.8491492
• Molar Refractivity: 40.6799 cm^3
• Polarizability: 15.748726 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60°C
• Boiling Point: 82-84 °C/16 mmHg(lit.); 82-84°C/16mm
• Flash Point: 147.2 °F; 64 °C; 66°C(150°F)
• Density: 1.069 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5300; n20/D 1.53(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6H5CH2CH2Cl

DETAILS

Sigma Aldrich - C40405

Packaging
100, 500 g in glass bottle