(4-chlorobutyl)benzene

• ChemBase ID: 149117
• Molecular Formular: C10H13Cl
• Molecular Mass: 168.66322
• Monoisotopic Mass: 168.0705781
• SMILES: c1ccc(cc1)CCCCCl
• Canonical SMILES: ClCCCCc1ccccc1
• InChI: InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: FLLZCZIHURYEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorobutyl)benzene
• IUPAC Traditional name: (4-chlorobutyl)benzene
• Synonyms: 1-Chloro-4-phenylbutane; 4-Phenyl-n-butyl chloride; 1-氯-4-苯基丁烷

Database IDs

• CAS Number: 4830-93-7
• EC Number: 225-408-8
• MDL Number: MFCD00037117
• Beilstein Number: 2042123
• PubChem SID: 24869908; 162243285
• PubChem CID: 78543

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7382865
• LogD (pH = 7.4): 3.7382865
• Log P: 3.7382865
• Molar Refractivity: 49.8819 cm^3
• Polarizability: 19.438751 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-128°C/20mm; 98-102 °C/6 mmHg(lit.)
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.026; 1.026 g/mL at 25 °C(lit.)
• Refractive Index: 1.5180; n20/D 1.518(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5(CH2)4Cl

DETAILS

Sigma Aldrich - 461776

Packaging
5 g in glass bottle