(3-chloropropyl)benzene

• ChemBase ID: 150952
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1ccc(cc1)CCCCl
• Canonical SMILES: ClCCCc1ccccc1
• InChI: InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: XZBXAYCCBFTQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)benzene
• IUPAC Traditional name: 3-phenyl-1-chloropropane
• Synonyms: (3-Chloro-1-propyl)benzene; 3-Phenylpropyl chloride; Hydrocinnamyl chloride; 1-Chloro-3-phenylpropane; 1-Chloro-3-phenylpropane; (3-Chloropropyl)benzene; (3-氯-1-丙基)苯; 3-苯基丙基氯; 氢化肉桂酰氯; 1-氯-3-苯基丙烷; 3-苯基丙基氯

Database IDs

• CAS Number: 104-52-9
• EC Number: 203-210-2
• MDL Number: MFCD00001001
• Beilstein Number: 507635
• PubChem SID: 162245111; 24892899
• PubChem CID: 7706

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2937179
• Log P: 3.2937179
• Molar Refractivity: 45.2809 cm^3
• Polarizability: 17.593828 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2937179

PROPERTIES

Physical Property

• Boiling Point: 218-220°C; 219 °C(lit.)
• Flash Point: 188.6 °F; 87 °C; 87°C(189°F)
• Density: 1.05; 1.08 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.521(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 38
• Safety Statements: 23-28; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5(CH2)3Cl

DETAILS

Sigma Aldrich - C68105

Packaging
5, 100, 500 mL in glass bottle